N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase编号: 395535
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)CCCn1nnnc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CCCn1cnnn1
• InChI: InChI=1S/C17H20N8O/c26-17(8-4-10-24-12-19-22-23-24)21-14-5-3-6-15-13(14)11-20-25(15)16-7-1-2-9-18-16/h1-2,7,9,11-12,14H,3-6,8,10H2,(H,21,26)
• InChIKey: OYLPWEQNZCBOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC传统名: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(1,2,3,4-tetrazol-1-yl)butanamide
• 别名: N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(1H-tetrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.865753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.71294934
• LogD (pH = 7.4): 0.71306425
• Log P: 0.7130657
• 摩尔折射率: 109.1367 cm^3
• 极化性: 35.6763 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.21
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 6