2-(3-fluorophenyl)-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]acetamide

• ChemBase编号: 554868
• 分子式: C25H32FN5O
• 平均质量: 437.5528832
• 单一同位素质量: 437.25908889
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C25H32FN5O/c1-18(2)21-8-6-19(7-9-21)17-30-11-10-23-28-29-24(31(23)13-12-30)16-27-25(32)15-20-4-3-5-22(26)14-20/h3-6,14,21H,1,7-13,15-17H2,2H3,(H,27,32)/t21-/m1/s1
• InChIKey: LQEMIEQIXKVDNP-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-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]acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-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]acetamide
• 别名: 2-(3-fluorophenyl)-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]acetamide

理论计算性质

JChem

• Acid pKa: 12.670209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21499543
• LogD (pH = 7.4): 1.9752592
• Log P: 2.650493
• 摩尔折射率: 126.902 cm^3
• 极化性: 47.44927 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.34
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7