N-[(1-ethylpyrrolidin-3-yl)methyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 450563
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(CC1CN(CC1)CC)C
• Canonical SMILES: CCN1CCC(C1)CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H27N5O/c1-3-24-13-11-18(15-24)14-23(2)20(26)19-16-25(22-21-19)12-7-10-17-8-5-4-6-9-17/h4-10,16,18H,3,11-15H2,1-2H3/b10-7+
• InChIKey: WZNNYDFVVCNPNG-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-3-yl)methyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-3-yl)methyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-ethyl-3-pyrrolidinyl)methyl]-N-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7934501
• LogD (pH = 7.4): 0.71868354
• Log P: 2.4796646
• 摩尔折射率: 117.0673 cm^3
• 极化性: 39.58305 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.16
• LOG S: -3.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6