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

• ChemBase编号: 447914
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H25N5O/c1-22-12-7-11-17(22)14-23(2)19(25)18-15-24(21-20-18)13-6-10-16-8-4-3-5-9-16/h3-6,8-10,15,17H,7,11-14H2,1-2H3/b10-6+
• InChIKey: HGMVBBROOKUULZ-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(1-methyl-2-pyrrolidinyl)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): -0.19622897
• LogD (pH = 7.4): 1.5754583
• Log P: 2.5226707
• 摩尔折射率: 111.9797 cm^3
• 极化性: 37.74084 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.04
• LOG S: -2.95
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6