N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 591042
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H25N7O/c1-13-4-6-19-16(9-13)20-7-8-21-17(25)15-12-24(23-22-15)11-14-3-2-5-18-10-14/h4,6,9,12,14,18H,2-3,5,7-8,10-11H2,1H3,(H,19,20)(H,21,25)
• InChIKey: CVIZCUICMIFYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.732931
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.796846
• LogD (pH = 7.4): -2.2622466
• Log P: 0.6406052
• 摩尔折射率: 109.2777 cm^3
• 极化性: 36.17443 Å^3
• 极化表面积: 96.76 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: 3
• Log P: 0.61
• LOG S: -2.23
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 7