N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 585246
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C1CCCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccccc1c1nc[nH]n1)C1CCCC1
• InChI: InChI=1S/C22H24N4O2/c1-28-20-13-7-2-8-16(20)14-26(17-9-3-4-10-17)22(27)19-12-6-5-11-18(19)21-23-15-24-25-21/h2,5-8,11-13,15,17H,3-4,9-10,14H2,1H3,(H,23,24,25)
• InChIKey: CDCLMHCDMVTAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-cyclopentyl-N-(2-methoxybenzyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.822272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0176697
• LogD (pH = 7.4): 4.0020924
• Log P: 4.0179114
• 摩尔折射率: 120.6914 cm^3
• 极化性: 41.79461 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.13
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6