N-cyclohexyl-N-[2-(dimethylamino)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 405716
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(C(=O)N(CCN(C)C)C2CCCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C1CCCCC1)CCN(C)C)C)C
• InChI: InChI=1S/C19H34N4O/c1-15(2)13-16-14-18(22(5)20-16)19(24)23(12-11-21(3)4)17-9-7-6-8-10-17/h14-15,17H,6-13H2,1-5H3
• InChIKey: PPRUZLPHYUSDTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14652722
• LogD (pH = 7.4): 1.9020683
• Log P: 3.0005083
• 摩尔折射率: 111.112 cm^3
• 极化性: 38.235344 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.27
• LOG S: -3.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7