4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(methoxymethyl)cyclopentyl]benzamide

• ChemBase编号: 764165
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2(COC)CCCC2)cc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-12-16(2)23(22-15)13-17-6-8-18(9-7-17)19(24)21-20(14-25-3)10-4-5-11-20/h6-9,12H,4-5,10-11,13-14H2,1-3H3,(H,21,24)
• InChIKey: BSGKUZDTDUGADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(methoxymethyl)cyclopentyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(methoxymethyl)cyclopentyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(methoxymethyl)cyclopentyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.2169285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7595537
• LogD (pH = 7.4): 2.762287
• Log P: 2.762322
• 摩尔折射率: 110.6366 cm^3
• 极化性: 37.69793 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6