N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 430815
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c2cc(C(=O)N(CCC(c3ccccc3)O)C)ccn2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccnc(c1)n1cnnc1)CCC(c1ccccc1)O
• InChI: InChI=1S/C18H19N5O2/c1-22(10-8-16(24)14-5-3-2-4-6-14)18(25)15-7-9-19-17(11-15)23-12-20-21-13-23/h2-7,9,11-13,16,24H,8,10H2,1H3
• InChIKey: BXPYZYMMORROCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60451823
• LogD (pH = 7.4): 0.6048301
• Log P: 0.6048341
• 摩尔折射率: 106.6915 cm^3
• 极化性: 35.38824 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.64
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6