3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}benzamide

• ChemBase编号: 436274
• 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)NCC2(CO)CCCC2)ccc1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-10-15(2)22(21-14)17-7-5-6-16(11-17)18(24)20-12-19(13-23)8-3-4-9-19/h5-7,10-11,23H,3-4,8-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: XXQMDJIXOFEFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.817806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2299423
• LogD (pH = 7.4): 2.2312398
• Log P: 2.2312565
• 摩尔折射率: 95.4528 cm^3
• 极化性: 36.541786 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