N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 482479
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C20H27N7O/c1-2-27-19-9-4-3-8-16(19)17(24-27)13-22-20(28)18-14-26(25-23-18)12-10-15-7-5-6-11-21-15/h3-4,8-9,14-15,21H,2,5-7,10-13H2,1H3,(H,22,28)
• InChIKey: IDGCMKSWLWSIOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.557364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.537409
• LogD (pH = 7.4): -1.1200967
• Log P: 1.4975368
• 摩尔折射率: 130.3936 cm^3
• 极化性: 42.05647 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 1.55
• LOG S: -3.31
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7