N-cyclopropyl-1-methyl-3-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 424871
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(C1CC1)CC#Cc1ccccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C1CC1)CC#Cc1ccccc1)C)C
• InChI: InChI=1S/C21H25N3O/c1-16(2)14-18-15-20(23(3)22-18)21(25)24(19-11-12-19)13-7-10-17-8-5-4-6-9-17/h4-6,8-9,15-16,19H,11-14H2,1-3H3
• InChIKey: YVKQOCPCXVZCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-methyl-3-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-methyl-5-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)pyrazole-3-carboxamide
• 别名: N-cyclopropyl-3-isobutyl-1-methyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8463924
• LogD (pH = 7.4): 3.8464737
• Log P: 3.846475
• 摩尔折射率: 109.5344 cm^3
• 极化性: 37.832462 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.24
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7