1-(3,5-difluorophenyl)-N-[(4,5-dimethylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 716424
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: n1(c2c(cn1)C(NCc1oc(c(c1)C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1oc(c(c1)C)C
• InChI: InChI=1S/C20H21F2N3O/c1-12-6-17(26-13(12)2)10-23-19-4-3-5-20-18(19)11-24-25(20)16-8-14(21)7-15(22)9-16/h6-9,11,19,23H,3-5,10H2,1-2H3
• InChIKey: KAZLUICXQDGQNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-[(4,5-dimethylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-[(4,5-dimethylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-[(4,5-dimethyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0583
• LogD (pH = 7.4): 3.726692
• Log P: 4.153406
• 摩尔折射率: 97.5082 cm^3
• 极化性: 36.644333 Å^3
• 极化表面积: 42.99 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: 1
• Log P: 4.14
• LOG S: -5.64
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 4