4-fluoro-N-[2-(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)ethyl]benzamide

• ChemBase编号: 508694
• 分子式: C25H32FN5O
• 平均质量: 437.5528832
• 单一同位素质量: 437.25908889
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H32FN5O/c1-18(2)20-5-3-19(4-6-20)17-30-14-12-24-29-28-23(31(24)16-15-30)11-13-27-25(32)21-7-9-22(26)10-8-21/h3,7-10,20H,1,4-6,11-17H2,2H3,(H,27,32)/t20-/m1/s1
• InChIKey: RQOVFIPYXXYVLS-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[2-(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)ethyl]benzamide
• IUPAC传统名: 4-fluoro-N-[2-(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)ethyl]benzamide
• 别名: 4-fluoro-N-[2-(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)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43617055
• LogD (pH = 7.4): 2.2008896
• Log P: 2.9073403
• 摩尔折射率: 127.55 cm^3
• 极化性: 47.23563 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: 2.95
• LOG S: -6.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7