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

• ChemBase编号: 392941
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H27N5O/c1-7-14-12(4)19-22(13(14)5)9-8-18-17(23)16-10-15(11(2)3)20-21(16)6/h10-11H,7-9H2,1-6H3,(H,18,23)
• InChIKey: GEBHQKCIEZFUQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.411334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.286208
• LogD (pH = 7.4): 2.2887852
• Log P: 2.2888181
• 摩尔折射率: 114.9827 cm^3
• 极化性: 34.402855 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.52
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6