1-[2-(3-cyclopentylpropanamido)ethyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 747660
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nnn(c1)CCNC(=O)CCC1CCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(CCC1CCCC1)NCCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H26N6O2/c26-18(6-5-15-3-1-2-4-15)21-11-12-25-14-17(23-24-25)19(27)22-13-16-7-9-20-10-8-16/h7-10,14-15H,1-6,11-13H2,(H,21,26)(H,22,27)
• InChIKey: HPXCJEXHXNRZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-cyclopentylpropanamido)ethyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(3-cyclopentylpropanamido)ethyl]-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(3-cyclopentylpropanoyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.666904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2014796
• LogD (pH = 7.4): 1.309522
• Log P: 1.3111639
• 摩尔折射率: 112.5481 cm^3
• 极化性: 38.565132 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -4.55
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 9