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

• ChemBase编号: 314602
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)CCNC(=O)CC1CCCC1)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNC(=O)CC1CCCC1
• InChI: InChI=1S/C19H25N5O3/c1-27-16-8-4-7-15(12-16)21-19(26)17-13-24(23-22-17)10-9-20-18(25)11-14-5-2-3-6-14/h4,7-8,12-14H,2-3,5-6,9-11H2,1H3,(H,20,25)(H,21,26)
• InChIKey: TZHZYGXIBMJPMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.430556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.219691
• LogD (pH = 7.4): 2.2196534
• Log P: 2.2196918
• 摩尔折射率: 113.513 cm^3
• 极化性: 38.487053 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.44
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7