N1-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1,4-dicarboxamide

• ChemBase编号: 420654
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C18H23N5O2/c1-12-5-3-4-6-15(12)23-16(11-13(2)21-23)20-18(25)22-9-7-14(8-10-22)17(19)24/h3-6,11,14H,7-10H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: IHFVXDKFCYGBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidine-1,4-dicarboxamide
• 别名: N~1~-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.92171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4106045
• LogD (pH = 7.4): 1.4108278
• Log P: 1.4108319
• 摩尔折射率: 96.8429 cm^3
• 极化性: 36.63948 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.92
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3