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

• ChemBase编号: 366471
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1oc(cc1)COC)(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C23H27N3O4/c1-23(2)11-19(25-22(27)21-10-9-17(30-21)14-28-3)18-13-24-26(20(18)12-23)15-5-7-16(29-4)8-6-15/h5-10,13,19H,11-12,14H2,1-4H3,(H,25,27)
• InChIKey: ZVMQNOLAIBYYEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8960838
• LogD (pH = 7.4): 2.8961587
• Log P: 2.89616
• 摩尔折射率: 114.5431 cm^3
• 极化性: 43.8323 Å^3
• 极化表面积: 78.52 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: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.96
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4