4-(4-chloro-1-methyl-1H-pyrazole-3-amido)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 628294
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1nn(cc1Cl)C)Nc1ccccc1
• InChI: InChI=1S/C17H20ClN5O2/c1-22-11-14(18)15(21-22)16(24)19-13-7-9-23(10-8-13)17(25)20-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,19,24)(H,20,25)
• InChIKey: AWXWAXKBLNNGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1-methyl-1H-pyrazole-3-amido)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-(4-chloro-1-methylpyrazole-3-amido)-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.6266867
• Log P: 1.6267167
• 摩尔折射率: 108.2234 cm^3
• 极化性: 35.96668 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.509376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.626716

Provided by Chembridge

• Log P: 0.31
• LOG S: -3.41
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2