N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 470349
• 分子式: C25H34N6O
• 平均质量: 434.57706
• 单一同位素质量: 434.27940974
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C25H34N6O/c1-19(2)22-8-5-21(6-9-22)18-30-13-11-23-28-29-24(31(23)15-14-30)17-27-25(32)10-7-20-4-3-12-26-16-20/h3-5,12,16,22H,1,6-11,13-15,17-18H2,2H3,(H,27,32)/t22-/m1/s1
• InChIKey: JECUGBAILXDTPT-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[(7-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.26431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7927226
• LogD (pH = 7.4): 1.058133
• Log P: 1.7346873
• 摩尔折射率: 129.1297 cm^3
• 极化性: 48.739964 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8