N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 649036
• 分子式: C16H15N9O
• 平均质量: 349.35
• 单一同位素质量: 349.13995615
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1n1cnnn1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H15N9O/c1-23(10-12-4-2-5-13(8-12)24-7-3-6-19-24)16(26)14-9-17-20-15(14)25-11-18-21-22-25/h2-9,11H,10H2,1H3,(H,17,20)
• InChIKey: QIPBCHRFVVPRIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.991033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0175217
• LogD (pH = 7.4): 1.0175937
• Log P: 1.0175958
• 摩尔折射率: 98.8399 cm^3
• 极化性: 35.034275 Å^3
• 极化表面积: 110.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.63
• 极化表面积: 110.41 Å^2
• 可自由旋转的化学键: 5