N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 738497
• 分子式: C16H16N10O
• 平均质量: 364.36464
• 单一同位素质量: 364.15085518
• SMILES: c1(c(C(=O)NC(c2c(n(nc2)c2ncccc2)C)C)c[nH]n1)n1nnnc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C16H16N10O/c1-10(12-8-20-26(11(12)2)14-5-3-4-6-17-14)21-16(27)13-7-18-22-15(13)25-9-19-23-24-25/h3-10H,1-2H3,(H,18,22)(H,21,27)
• InChIKey: APFWGWJLXBFDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.046654
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7866971
• LogD (pH = 7.4): 0.78682965
• Log P: 0.7868411
• 摩尔折射率: 101.6683 cm^3
• 极化性: 35.2914 Å^3
• 极化表面积: 132.09 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: 7
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.33
• 极化表面积: 132.09 Å^2
• 可自由旋转的化学键: 5