1-ethyl-N-[1-(2-methylphenyl)cyclopropyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 366951
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1(CC1)c1c(C)cccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1(CC1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C19H25N3O/c1-5-22-17(12-16(21-22)13(2)3)18(23)20-19(10-11-19)15-9-7-6-8-14(15)4/h6-9,12-13H,5,10-11H2,1-4H3,(H,20,23)
• InChIKey: MLLHMQIEADJMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(2-methylphenyl)cyclopropyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[1-(2-methylphenyl)cyclopropyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[1-(2-methylphenyl)cyclopropyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.247085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7542808
• LogD (pH = 7.4): 3.7543504
• Log P: 3.7543514
• 摩尔折射率: 104.1101 cm^3
• 极化性: 35.173515 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.96
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5