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

• ChemBase编号: 597012
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CCN(Cc3cnccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H21N7O/c27-19(17-4-6-18(7-5-17)26-15-21-22-23-26)25-10-2-9-24(11-12-25)14-16-3-1-8-20-13-16/h1,3-8,13,15H,2,9-12,14H2
• InChIKey: HTLXGTKTEYOBCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0944395
• LogD (pH = 7.4): 0.4601282
• Log P: 0.7225426
• 摩尔折射率: 105.2359 cm^3
• 极化性: 39.0315 Å^3
• 极化表面积: 80.04 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: 0
• Log P: -0.41
• LOG S: -1.51
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4