2-(5-{[cyclopentyl(methyl)amino]methyl}-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 567492
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccc(cc1)OC)CN(C1CCCC1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CN(C1CCCC1)C)CC(=O)N
• InChI: InChI=1S/C18H25N5O2/c1-22(13-5-3-4-6-13)12-18-20-17(11-16(19)24)21-23(18)14-7-9-15(25-2)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3,(H2,19,24)
• InChIKey: JIZODUDZRFPJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[cyclopentyl(methyl)amino]methyl}-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(5-{[cyclopentyl(methyl)amino]methyl}-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[5-{[cyclopentyl(methyl)amino]methyl}-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.617333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.012786496
• LogD (pH = 7.4): 1.6733868
• Log P: 2.0558226
• 摩尔折射率: 97.1306 cm^3
• 极化性: 37.612713 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.34
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7