N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 627615
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-22(2,27)13-12-16-8-7-9-17(14-16)21(26)25(3)15-20-18-10-5-4-6-11-19(18)23-24-20/h7-9,14,27H,4-6,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: OMDDZGRCTJCBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.10179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7052035
• LogD (pH = 7.4): 3.7053142
• Log P: 3.7053156
• 摩尔折射率: 110.0512 cm^3
• 极化性: 41.311726 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: 2.92
• LOG S: -4.39
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6