N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 653132
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H27N3O2/c1-20(2,25)11-10-14-6-4-7-15(12-14)19(24)23(3)13-18-16-8-5-9-17(16)21-22-18/h4,6-7,12,25H,5,8-11,13H2,1-3H3,(H,21,22)
• InChIKey: NLNHYYNVANBGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.099212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8160667
• LogD (pH = 7.4): 2.816177
• Log P: 2.8161783
• 摩尔折射率: 100.8492 cm^3
• 极化性: 37.629387 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.79
• LOG S: -3.22
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6