N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopent-1-ene-1-carboxamide

• ChemBase编号: 341018
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)C1=CCCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)C1=CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-22(2)12-19(24-21(26)15-6-4-5-7-15)18-14-23-25(20(18)13-22)16-8-10-17(27-3)11-9-16/h6,8-11,14,19H,4-5,7,12-13H2,1-3H3,(H,24,26)
• InChIKey: VOUJJURBJFFAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]cyclopent-1-ene-1-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.196984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7052052
• LogD (pH = 7.4): 3.7052813
• Log P: 3.7052822
• 摩尔折射率: 107.5142 cm^3
• 极化性: 41.448425 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.31
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3