N-(3-hydroxy-3-phenylpropyl)-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 599542
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N(CCC(c2ccccc2)O)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C18H25N3O2/c1-4-11-21-13-16(14(2)19-21)18(23)20(3)12-10-17(22)15-8-6-5-7-9-15/h5-9,13,17,22H,4,10-12H2,1-3H3
• InChIKey: YIBCTCYXPVFZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,3-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8637626
• LogD (pH = 7.4): 1.863895
• Log P: 1.8638967
• 摩尔折射率: 103.1378 cm^3
• 极化性: 34.7548 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.91
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7