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

• ChemBase编号: 393063
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1ccc(n2nnnc2)cc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H18N8O/c1-13(17-11-22-27(14(17)2)18-5-3-4-10-20-18)23-19(28)15-6-8-16(9-7-15)26-12-21-24-25-26/h3-13H,1-2H3,(H,23,28)
• InChIKey: JKEIKOWIVZKWEF-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}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.175628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8880725
• LogD (pH = 7.4): 1.888198
• Log P: 1.8881996
• 摩尔折射率: 107.6674 cm^3
• 极化性: 39.04934 Å^3
• 极化表面积: 103.41 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: 8
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.25
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5