N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-3-propoxypiperidine-1-carboxamide

• ChemBase编号: 662729
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-3-12-25-16-10-7-11-23(14-16)19(24)20-18-13-17(21-22(18)2)15-8-5-4-6-9-15/h4-6,8-9,13,16H,3,7,10-12,14H2,1-2H3,(H,20,24)
• InChIKey: RKUFCHWHRRIPRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.169096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1728418
• LogD (pH = 7.4): 3.1729074
• Log P: 3.172909
• 摩尔折射率: 109.8393 cm^3
• 极化性: 38.717182 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5