N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 373525
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1nnn(c1)CCC1NCCCC1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1nnn(c1)CCC1CCCCN1)C
• InChI: InChI=1S/C18H29N7O/c1-4-25-14(3)16(13(2)22-25)11-20-18(26)17-12-24(23-21-17)10-8-15-7-5-6-9-19-15/h12,15,19H,4-11H2,1-3H3,(H,20,26)
• InChIKey: VJGHIVZRNGABSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.639859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3087788
• LogD (pH = 7.4): -1.889857
• Log P: 0.74380004
• 摩尔折射率: 124.3293 cm^3
• 极化性: 38.1024 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: 0.71
• LOG S: -2.43
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7