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

• ChemBase编号: 565470
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)NC(=O)c1nnn(c1)CCN1CCNCC1)C1CC1
• InChI: InChI=1S/C18H29N7O2/c26-17(20-15-2-1-7-24(12-15)18(27)14-3-4-14)16-13-25(22-21-16)11-10-23-8-5-19-6-9-23/h13-15,19H,1-12H2,(H,20,26)
• InChIKey: DXSRYHVGYGABLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.825583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6926513
• LogD (pH = 7.4): -2.37016
• Log P: -0.5459875
• 摩尔折射率: 112.5967 cm^3
• 极化性: 38.775833 Å^3
• 极化表面积: 95.39 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: 6
• 质子供体: 2
• Log P: -1.42
• LOG S: -2.04
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 6