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

• ChemBase编号: 380965
• 分子式: C23H30FN5
• 平均质量: 395.5162032
• 单一同位素质量: 395.24852421
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1c(nn(c1)CCC)C)CC(C2)(C)C
• Canonical SMILES: CCCn1nc(c(c1)CNC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)C
• InChI: InChI=1S/C23H30FN5/c1-5-9-28-15-17(16(2)27-28)13-25-21-11-23(3,4)12-22-20(21)14-26-29(22)19-8-6-7-18(24)10-19/h6-8,10,14-15,21,25H,5,9,11-13H2,1-4H3
• InChIKey: CZEYBPGWQTZTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[(3-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): 1.5450046
• LogD (pH = 7.4): 3.2499044
• Log P: 4.2631016
• 摩尔折射率: 126.5012 cm^3
• 极化性: 44.265793 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: 4.24
• LOG S: -6.2
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4