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

• ChemBase编号: 696740
• 分子式: C20H18ClF2N3O
• 平均质量: 389.8262264
• 单一同位素质量: 389.11064633
• SMILES: n1(c2c(cn1)C(NCc1c(ccc(c1)Cl)O)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Clc1ccc(c(c1)CNC1CCCc2c1cnn2c1cc(F)cc(c1)F)O
• InChI: InChI=1S/C20H18ClF2N3O/c21-13-4-5-20(27)12(6-13)10-24-18-2-1-3-19-17(18)11-25-26(19)16-8-14(22)7-15(23)9-16/h4-9,11,18,24,27H,1-3,10H2
• InChIKey: CEPVVDHMPBEBOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.75008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7693653
• LogD (pH = 7.4): 3.2441657
• Log P: 3.6160386
• 摩尔折射率: 101.7121 cm^3
• 极化性: 38.735664 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.31
• LOG S: -5.24
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4