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

• ChemBase编号: 658884
• 分子式: C17H16N10O
• 平均质量: 376.37534
• 单一同位素质量: 376.15085518
• SMILES: c1(c(C(=O)NC2c3c(n(nc3)c3ncccc3)CCC2)c[nH]n1)n1nnnc1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C17H16N10O/c28-17(12-8-19-23-16(12)26-10-20-24-25-26)22-13-4-3-5-14-11(13)9-21-27(14)15-6-1-2-7-18-15/h1-2,6-10,13H,3-5H2,(H,19,23)(H,22,28)
• InChIKey: VGENBSACBUNUSQ-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]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.044561
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.923458
• LogD (pH = 7.4): 0.92358
• Log P: 0.9235913
• 摩尔折射率: 104.3131 cm^3
• 极化性: 36.407055 Å^3
• 极化表面积: 132.09 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: 7
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.33
• 极化表面积: 132.09 Å^2
• 可自由旋转的化学键: 4