1-[2-(2-cyclopentylacetamido)ethyl]-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 424999
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnn(c1)CCNC(=O)CC1CCCC1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(CC1CCCC1)NCCn1nnc(c1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H25N5O2/c1-14-6-2-5-9-16(14)21-19(26)17-13-24(23-22-17)11-10-20-18(25)12-15-7-3-4-8-15/h2,5-6,9,13,15H,3-4,7-8,10-12H2,1H3,(H,20,25)(H,21,26)
• InChIKey: HKXFIGJXSXTBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-cyclopentylacetamido)ethyl]-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(2-cyclopentylacetamido)ethyl]-N-(2-methylphenyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(cyclopentylacetyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.823414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.890784
• LogD (pH = 7.4): 2.8907688
• Log P: 2.8907845
• 摩尔折射率: 112.091 cm^3
• 极化性: 37.71292 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 2.41
• LOG S: -4.93
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7