N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 676226
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C17H15N7O/c1-12-18-7-9-23(12)15-5-3-2-4-14(15)11-19-17(25)13-6-8-24-16(10-13)20-21-22-24/h2-10H,11H2,1H3,(H,19,25)
• InChIKey: AOBVLQKJNLRWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.426198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5363401
• LogD (pH = 7.4): 1.3543539
• Log P: 1.4879513
• 摩尔折射率: 115.1276 cm^3
• 极化性: 34.659985 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.54
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4