2-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 625041
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1c(cc(n2nnnc2)cc1)O)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1O)n1cnnn1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H19N7O2/c1-23(9-15-12-4-2-3-5-14(12)19-20-15)17(26)13-7-6-11(8-16(13)25)24-10-18-21-22-24/h6-8,10,25H,2-5,9H2,1H3,(H,19,20)
• InChIKey: OSPKLTSLZNPYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 7.998239
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9800955
• LogD (pH = 7.4): 1.8847045
• Log P: 1.9815742
• 摩尔折射率: 99.1371 cm^3
• 极化性: 35.709137 Å^3
• 极化表面积: 112.82 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: 2
• Log P: 0.87
• LOG S: -1.94
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 4