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

• ChemBase编号: 505172
• 分子式: C22H22N8O
• 平均质量: 414.46308
• 单一同位素质量: 414.19165736
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(n3nnnc3)ncc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnn1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C22H22N8O/c1-14-5-3-7-19(15(14)2)30-20-8-4-6-18(17(20)12-25-30)26-22(31)16-9-10-23-21(11-16)29-13-24-27-28-29/h3,5,7,9-13,18H,4,6,8H2,1-2H3,(H,26,31)
• InChIKey: AQUWCFLGWJEORA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0517118
• LogD (pH = 7.4): 3.0517914
• Log P: 3.0517926
• 摩尔折射率: 120.3946 cm^3
• 极化性: 43.690907 Å^3
• 极化表面积: 103.41 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: 8
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.25
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4