N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(furan-2-yl)propanamide

• ChemBase编号: 615880
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c2c(C(NC(=O)CCc3occc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCc1ccco1
• InChI: InChI=1S/C23H27N3O2/c1-16-7-4-5-9-20(16)26-21-14-23(2,3)13-19(18(21)15-24-26)25-22(27)11-10-17-8-6-12-28-17/h4-9,12,15,19H,10-11,13-14H2,1-3H3,(H,25,27)
• InChIKey: PHALATYYVNJVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(furan-2-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(furan-2-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-furyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.205682
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0402255
• LogD (pH = 7.4): 4.0403004
• Log P: 4.0403013
• 摩尔折射率: 110.4829 cm^3
• 极化性: 42.59904 Å^3
• 极化表面积: 60.06 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: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.22
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5