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

• ChemBase编号: 832438
• 分子式: C21H25F2N5
• 平均质量: 385.4535064
• 单一同位素质量: 385.20780227
• SMILES: n1(c2c(cn1)C(NCc1c(n(nc1)CCC)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CCCn1ncc(c1C)CNC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H25F2N5/c1-3-7-27-14(2)15(12-25-27)11-24-20-5-4-6-21-19(20)13-26-28(21)18-9-16(22)8-17(23)10-18/h8-10,12-13,20,24H,3-7,11H2,1-2H3
• InChIKey: COLAOTSVTWXHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): 1.2296436
• LogD (pH = 7.4): 2.9487865
• Log P: 3.8869286
• 摩尔折射率: 118.2521 cm^3
• 极化性: 40.256016 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.76
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4