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

• ChemBase编号: 702713
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1oc(cc1)COC)(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C23H27N3O3/c1-15-5-7-16(8-6-15)26-20-12-23(2,3)11-19(18(20)13-24-26)25-22(27)21-10-9-17(29-21)14-28-4/h5-10,13,19H,11-12,14H2,1-4H3,(H,25,27)
• InChIKey: DUVJHMUJSXWNKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5671766
• LogD (pH = 7.4): 3.5672514
• Log P: 3.5672524
• 摩尔折射率: 113.1211 cm^3
• 极化性: 43.07213 Å^3
• 极化表面积: 69.29 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: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.63
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4