N-cyclopentyl-1-ethyl-3-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 745584
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C2CCCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N(C1CCCC1)Cc1ccccc1C)C
• InChI: InChI=1S/C20H27N3O/c1-4-22-14-19(16(3)21-22)20(24)23(18-11-7-8-12-18)13-17-10-6-5-9-15(17)2/h5-6,9-10,14,18H,4,7-8,11-13H2,1-3H3
• InChIKey: OVYXIHPOMGVSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-ethyl-3-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-ethyl-3-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide
• 别名: N-cyclopentyl-1-ethyl-3-methyl-N-(2-methylbenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7797384
• LogD (pH = 7.4): 3.779871
• Log P: 3.779873
• 摩尔折射率: 109.2403 cm^3
• 极化性: 37.01654 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.53
• LOG S: -4.59
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5