1-(3,5-difluorophenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 488035
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: n1(c2c(cn1)C(NC1CCOCC1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC1CCOCC1
• InChI: InChI=1S/C18H21F2N3O/c19-12-8-13(20)10-15(9-12)23-18-3-1-2-17(16(18)11-21-23)22-14-4-6-24-7-5-14/h8-11,14,17,22H,1-7H2
• InChIKey: KSIONHRBSJBCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-(tetrahydro-2H-pyran-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5487913
• LogD (pH = 7.4): 0.5827274
• Log P: 2.6168897
• 摩尔折射率: 88.7893 cm^3
• 极化性: 33.9977 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 3