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

• ChemBase编号: 607133
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1nnn(c1)CCC1CCCCN1)C
• InChI: InChI=1S/C17H27N7O/c1-3-23-12-14(10-19-23)11-22(2)17(25)16-13-24(21-20-16)9-7-15-6-4-5-8-18-15/h10,12-13,15,18H,3-9,11H2,1-2H3
• InChIKey: BDEIBROSALOFCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4142113
• LogD (pH = 7.4): -1.9984987
• Log P: 0.81890345
• 摩尔折射率: 119.4848 cm^3
• 极化性: 36.42163 Å^3
• 极化表面积: 80.87 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: 1
• Log P: -0.95
• LOG S: -2.22
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7