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

• ChemBase编号: 690672
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C19H21N5O2/c25-19(17-14-21-22-24(17)15-7-2-1-3-8-15)20-13-16(18-9-6-12-26-18)23-10-4-5-11-23/h1-3,6-9,12,14,16H,4-5,10-11,13H2,(H,20,25)
• InChIKey: LYNYLCSUDQSGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.245481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12810113
• LogD (pH = 7.4): 1.5400323
• Log P: 1.9414347
• 摩尔折射率: 98.8631 cm^3
• 极化性: 37.67208 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.05
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6