N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 860670
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCNCC1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H31N7O/c1-25(15-18-7-10-27(16-18)19-5-3-2-4-6-19)21(29)20-17-28(24-23-20)14-13-26-11-8-22-9-12-26/h2-6,17-18,22H,7-16H2,1H3
• InChIKey: OZOINTGHUQVWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1358206
• LogD (pH = 7.4): -0.66416854
• Log P: 1.162304
• 摩尔折射率: 126.6605 cm^3
• 极化性: 43.45516 Å^3
• 极化表面积: 69.53 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: 1
• Log P: -0.45
• LOG S: -3.02
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 7