3-(3-methoxyphenyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 691954
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: n1(c(nnn1)CNC(=O)c1cc(n[nH]1)c1cc(OC)ccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H17N7O2/c1-28-15-9-5-6-13(10-15)16-11-17(22-21-16)19(27)20-12-18-23-24-25-26(18)14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,27)(H,21,22)
• InChIKey: VCHAKIOHSRGWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.353529
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9821391
• LogD (pH = 7.4): 1.9775268
• Log P: 1.9822156
• 摩尔折射率: 105.6999 cm^3
• 极化性: 40.20581 Å^3
• 极化表面积: 110.61 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: 2
• Log P: 1.43
• LOG S: -3.16
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 6