4-(3-methyl-1H-pyrazole-5-amido)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 524932
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1([nH]nc(c1)C)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1[nH]nc(c1)C)Nc1ccccc1
• InChI: InChI=1S/C17H21N5O2/c1-12-11-15(21-20-12)16(23)18-14-7-9-22(10-8-14)17(24)19-13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3,(H,18,23)(H,19,24)(H,20,21)
• InChIKey: DOGPHEOFHAYCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1H-pyrazole-5-amido)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-(5-methyl-2H-pyrazole-3-amido)-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(3-methyl-1H-pyrazol-5-yl)carbonyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 0.07
• LOG S: -2.96
• 极化表面积: 90.12 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.873139
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5643289
• LogD (pH = 7.4): 0.56309193
• Log P: 0.5645169
• 摩尔折射率: 93.0436 cm^3
• 极化性: 34.011116 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3