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

• ChemBase编号: 544550
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1cccnc1
• InChI: InChI=1S/C15H21N7O/c23-15(18-11-13-2-1-3-17-10-13)14-12-22(20-19-14)9-8-21-6-4-16-5-7-21/h1-3,10,12,16H,4-9,11H2,(H,18,23)
• InChIKey: ZLCDTBYBXIXZDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.641132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.749265
• LogD (pH = 7.4): -2.3552341
• Log P: -0.5300864
• 摩尔折射率: 98.1517 cm^3
• 极化性: 32.95202 Å^3
• 极化表面积: 87.97 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: -1.24
• LOG S: -0.45
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6