N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 583653
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12C(C(=O)N(C3CCN(CC3)C)Cc3ccncc3)CCCCn1nnn2
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C1CCCCn2c1nnn2)Cc1ccncc1
• InChI: InChI=1S/C19H27N7O/c1-24-12-7-16(8-13-24)25(14-15-5-9-20-10-6-15)19(27)17-4-2-3-11-26-18(17)21-22-23-26/h5-6,9-10,16-17H,2-4,7-8,11-14H2,1H3
• InChIKey: AWQYYHDVVMDRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.445853
• LogD (pH = 7.4): -0.5867261
• Log P: 0.50061196
• 摩尔折射率: 115.8867 cm^3
• 极化性: 39.2374 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: -0.32
• LOG S: -1.63
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4