N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 674790
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1([nH]nc(c1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H25N3O2/c1-19(2,24)10-9-13-3-5-15(6-4-13)18(23)20-12-16-11-17(22-21-16)14-7-8-14/h3-6,11,14,24H,7-10,12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: QCQVBHSZMKLROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.004263
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.443931
• LogD (pH = 7.4): 2.444052
• Log P: 2.4440536
• 摩尔折射率: 95.3829 cm^3
• 极化性: 35.866463 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 2.45
• LOG S: -3.68
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7