1-methyl-N-[1-(3-methylphenyl)piperidin-4-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 568253
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)18-13-19(23(4)22-18)20(25)21-16-8-10-24(11-9-16)17-7-5-6-15(3)12-17/h5-7,12-14,16H,8-11H2,1-4H3,(H,21,25)
• InChIKey: GZJMSTCRYLPEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(3-methylphenyl)piperidin-4-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-(3-methylphenyl)piperidin-4-yl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[1-(3-methylphenyl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.536849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9159803
• LogD (pH = 7.4): 3.196602
• Log P: 3.2016635
• 摩尔折射率: 113.5977 cm^3
• 极化性: 38.15844 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4