4-(pyridin-3-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 337491
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CCN(Cc3cnccc3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H22N8O/c28-19(22-17-5-1-6-18(12-17)27-15-21-23-24-27)26-9-3-8-25(10-11-26)14-16-4-2-7-20-13-16/h1-2,4-7,12-13,15H,3,8-11,14H2,(H,22,28)
• InChIKey: PUBPAMMODNWWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(pyridin-3-ylmethyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(pyridin-3-ylmethyl)-N-[3-(1H-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.146655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.126421
• LogD (pH = 7.4): 0.4711614
• Log P: 0.77606714
• 摩尔折射率: 109.6972 cm^3
• 极化性: 40.37609 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.01
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4