N-cyclohexyl-N-[(3-methylphenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 849024
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(nn(cc1)C(C)C)C(=O)N(Cc1cc(ccc1)C)C1CCCCC1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1ccn(n1)C(C)C)C1CCCCC1
• InChI: InChI=1S/C21H29N3O/c1-16(2)24-13-12-20(22-24)21(25)23(19-10-5-4-6-11-19)15-18-9-7-8-17(3)14-18/h7-9,12-14,16,19H,4-6,10-11,15H2,1-3H3
• InChIKey: RNHYLOVQHGOEJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8954954
• LogD (pH = 7.4): 4.895497
• Log P: 4.895497
• 摩尔折射率: 113.2966 cm^3
• 极化性: 38.944798 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: 3.36
• LOG S: -4.54
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5