N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 767612
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(C(=O)NC(CN2CCCC2)c2ccccc2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C15H19N5O/c21-15(13-10-16-19-18-13)17-14(11-20-8-4-5-9-20)12-6-2-1-3-7-12/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,17,21)(H,16,18,19)
• InChIKey: MZLBTZFIJOSDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[1-phenyl-2-(1-pyrrolidinyl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.950197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2574726
• LogD (pH = 7.4): -0.6905595
• Log P: -0.7249618
• 摩尔折射率: 81.7979 cm^3
• 极化性: 30.54433 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.23
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5