methyl 3-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}benzoate

• ChemBase编号: 447657
• 分子式: C22H19F2N3O3
• 平均质量: 411.4013664
• 单一同位素质量: 411.13944792
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(C(=O)OC)ccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C22H19F2N3O3/c1-30-22(29)14-5-2-4-13(10-14)21(28)26-18-6-3-7-19-16(18)12-25-27(19)20-9-8-15(23)11-17(20)24/h2,4-5,8-12,18H,3,6-7H2,1H3,(H,26,28)
• InChIKey: SIPXDISBEONMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}benzoate
• 别名: methyl 3-({[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.228158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.899545
• LogD (pH = 7.4): 3.8996203
• Log P: 3.8996212
• 摩尔折射率: 107.6788 cm^3
• 极化性: 40.203068 Å^3
• 极化表面积: 73.22 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: 4.51
• LOG S: -6.93
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4