N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 590017
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(nnn1)ccc(C(=O)N(CC(c1ccccc1)O)C1CCCCC1)c2
• Canonical SMILES: O=C(N(C1CCCCC1)CC(c1ccccc1)O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C20H23N5O2/c26-18(15-7-3-1-4-8-15)14-24(17-9-5-2-6-10-17)20(27)16-11-12-25-19(13-16)21-22-23-25/h1,3-4,7-8,11-13,17-18,26H,2,5-6,9-10,14H2
• InChIKey: QZQDCOLPSCYIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9943335
• LogD (pH = 7.4): 2.9943337
• Log P: 2.9943337
• 摩尔折射率: 114.6119 cm^3
• 极化性: 38.592728 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.4
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 5