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

• ChemBase编号: 464665
• 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)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cc(nn1C)CC(C)C)C
• InChI: InChI=1S/C18H29N5O/c1-7-23-14(5)16(13(4)20-23)8-9-19-18(24)17-11-15(10-12(2)3)21-22(17)6/h11-12H,7-10H2,1-6H3,(H,19,24)
• InChIKey: XQVKCEXJQRFBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(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: 14.438443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0852273
• LogD (pH = 7.4): 2.0876203
• Log P: 2.087651
• 摩尔折射率: 119.9428 cm^3
• 极化性: 36.237865 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.23
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7