N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 721501
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C21H26N6O/c1-14-13-22-24-19(14)17-9-11-27(12-10-17)21(28)23-20-18(15(2)25-26(20)3)16-7-5-4-6-8-16/h4-8,13,17H,9-12H2,1-3H3,(H,22,24)(H,23,28)
• InChIKey: VMZKUTKQCBJSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethyl-4-phenylpyrazol-3-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.090624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8388119
• LogD (pH = 7.4): 2.8391814
• Log P: 2.8391871
• 摩尔折射率: 122.3918 cm^3
• 极化性: 42.43054 Å^3
• 极化表面积: 78.84 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: 3.05
• LOG S: -4.56
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3