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

• ChemBase编号: 764642
• 分子式: C23H23FN4O3
• 平均质量: 422.4521232
• 单一同位素质量: 422.17541884
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1ncc(C(=O)OC)cc1)(C)C
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C23H23FN4O3/c1-23(2)10-19(27-21(29)18-9-4-14(12-25-18)22(30)31-3)17-13-26-28(20(17)11-23)16-7-5-15(24)6-8-16/h4-9,12-13,19H,10-11H2,1-3H3,(H,27,29)
• InChIKey: GGEWAFAMBUSCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]carbamoyl}pyridine-3-carboxylate
• 别名: methyl 6-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate

理论计算性质

JChem

• Acid pKa: 12.4772215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.512087
• LogD (pH = 7.4): 3.512159
• Log P: 3.5121634
• 摩尔折射率: 113.9572 cm^3
• 极化性: 43.284206 Å^3
• 极化表面积: 86.11 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: 6
• 质子供体: 1
• Log P: 4.69
• LOG S: -7.11
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 4