methyl 3-{[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}propanoate

• ChemBase编号: 474765
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCC(=O)OC)(C)C
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O4/c1-21(2)11-17(23-19(25)9-10-20(26)28-4)16-13-22-24(18(16)12-21)14-5-7-15(27-3)8-6-14/h5-8,13,17H,9-12H2,1-4H3,(H,23,25)
• InChIKey: ITVVOBZMOQXPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]carbamoyl}propanoate
• 别名: methyl 4-{[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.07626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1566417
• LogD (pH = 7.4): 2.1567168
• Log P: 2.1567178
• 摩尔折射率: 105.6995 cm^3
• 极化性: 41.34559 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.26
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5