3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(1-hydroxycyclopentyl)ethyl]benzamide

• ChemBase编号: 790660
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCCC2(O)CCCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)NCCC1(O)CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-14-12-15(2)22(21-14)17-7-5-6-16(13-17)18(23)20-11-10-19(24)8-3-4-9-19/h5-7,12-13,24H,3-4,8-11H2,1-2H3,(H,20,23)
• InChIKey: CNXDBAMVPQDJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(1-hydroxycyclopentyl)ethyl]benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[2-(1-hydroxycyclopentyl)ethyl]benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(1-hydroxycyclopentyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.606458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1113265
• LogD (pH = 7.4): 2.112624
• Log P: 2.1126404
• 摩尔折射率: 95.5965 cm^3
• 极化性: 36.54179 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: 2.54
• LOG S: -3.76
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5