N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 637457
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c2ncc(C(=O)NCC3(c4ccc(cc4)OC)CCCC3)cc2)cnnc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C21H23N5O2/c1-28-18-7-5-17(6-8-18)21(10-2-3-11-21)13-23-20(27)16-4-9-19(22-12-16)26-14-24-25-15-26/h4-9,12,14-15H,2-3,10-11,13H2,1H3,(H,23,27)
• InChIKey: SYFUYICTTAZFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.406775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2504904
• LogD (pH = 7.4): 2.250903
• Log P: 2.2509084
• 摩尔折射率: 118.4546 cm^3
• 极化性: 40.23737 Å^3
• 极化表面积: 81.93 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: 2.6
• LOG S: -4.17
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6