4-fluoro-N-[2-(7-{[4-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

• ChemBase编号: 463467
• 分子式: C26H31FN6O
• 平均质量: 462.5623432
• 单一同位素质量: 462.25433786
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)Cc1ccc(N2CCCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C26H31FN6O/c27-22-7-5-21(6-8-22)26(34)28-13-11-24-29-30-25-12-16-31(17-18-33(24)25)19-20-3-9-23(10-4-20)32-14-1-2-15-32/h3-10H,1-2,11-19H2,(H,28,34)
• InChIKey: RDIWVYUYSWNHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[2-(7-{[4-(pyrrolidin-1-yl)phenyl]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-{[4-(pyrrolidin-1-yl)phenyl]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-[4-(1-pyrrolidinyl)benzyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.061760638
• LogD (pH = 7.4): 1.9254993
• Log P: 2.6880362
• 摩尔折射率: 134.1385 cm^3
• 极化性: 49.24725 Å^3
• 极化表面积: 66.29 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: 2.17
• LOG S: -6.33
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7