1-hydroxy-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]naphthalene-2-carboxamide

• ChemBase编号: 783800
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1c(c2c(cc1)cccc2)O
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1ccc2c(c1O)cccc2)C)CC
• InChI: InChI=1S/C20H23N3O2/c1-4-15(5-2)23-19(13(3)12-21-23)22-20(25)17-11-10-14-8-6-7-9-16(14)18(17)24/h6-12,15,24H,4-5H2,1-3H3,(H,22,25)
• InChIKey: JTVBKBNHOQUEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]naphthalene-2-carboxamide
• IUPAC传统名: 1-hydroxy-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]naphthalene-2-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-1-hydroxy-2-naphthamide

理论计算性质

JChem

• Acid pKa: 7.529372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.595976
• LogD (pH = 7.4): 4.3614597
• Log P: 4.6000423
• 摩尔折射率: 111.4359 cm^3
• 极化性: 38.763077 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 4.48
• LOG S: -4.91
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5