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

• ChemBase编号: 728254
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCCc1ccccn1
• InChI: InChI=1S/C17H25N7O/c25-17(20-7-3-5-15-4-1-2-6-19-15)16-14-24(22-21-16)13-12-23-10-8-18-9-11-23/h1-2,4,6,14,18H,3,5,7-13H2,(H,20,25)
• InChIKey: QSBJSUSTGPOUDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.731477
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1169984
• LogD (pH = 7.4): -1.7477422
• Log P: 0.0770594
• 摩尔折射率: 107.0839 cm^3
• 极化性: 36.627934 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.12
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 8