1-ethyl-N-[1-(4-methylphenyl)cyclopropyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 760952
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1(CC1)c1ccc(cc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC1(CC1)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C20H27N3O/c1-5-23-18(13-17(22-23)12-14(2)3)19(24)21-20(10-11-20)16-8-6-15(4)7-9-16/h6-9,13-14H,5,10-12H2,1-4H3,(H,21,24)
• InChIKey: TZQAWOPHGADIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(4-methylphenyl)cyclopropyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(4-methylphenyl)cyclopropyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[1-(4-methylphenyl)cyclopropyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.310984
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.942872
• LogD (pH = 7.4): 3.9429517
• Log P: 3.9429529
• 摩尔折射率: 108.6852 cm^3
• 极化性: 37.016495 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.52
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6