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

• ChemBase编号: 633872
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(c1c(nn(c1C)CC)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1cc(nn1C)CC(C)C)C)C
• InChI: InChI=1S/C18H29N5O/c1-8-23-14(6)17(13(5)20-23)12(4)19-18(24)16-10-15(9-11(2)3)21-22(16)7/h10-12H,8-9H2,1-7H3,(H,19,24)
• InChIKey: AZGXQXAJODWKHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.787025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.213609
• LogD (pH = 7.4): 2.2155402
• Log P: 2.2155647
• 摩尔折射率: 119.6066 cm^3
• 极化性: 36.235817 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: 2.63
• LOG S: -3.86
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6