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

• ChemBase编号: 316032
• 分子式: C16H29N7O
• 平均质量: 335.44776
• 单一同位素质量: 335.24335858
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H29N7O/c1-21-8-2-3-14(21)4-5-18-16(24)15-13-23(20-19-15)12-11-22-9-6-17-7-10-22/h13-14,17H,2-12H2,1H3,(H,18,24)
• InChIKey: PAOUHHOGFHBFCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732172
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.9293394
• LogD (pH = 7.4): -4.118783
• Log P: -0.4927183
• 摩尔折射率: 105.7917 cm^3
• 极化性: 36.09991 Å^3
• 极化表面积: 78.32 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: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.07
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 7