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

• ChemBase编号: 844592
• 分子式: C23H30F2N4O
• 平均质量: 416.5073064
• 单一同位素质量: 416.23876804
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cc(cc(c1)F)F)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cc(F)cc(c1)F)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H30F2N4O/c1-15(2)14-29-21-6-5-19(26-13-16-9-17(24)11-18(25)10-16)12-20(21)22(27-29)23(30)28-7-3-4-8-28/h9-11,15,19,26H,3-8,12-14H2,1-2H3
• InChIKey: KQIZGMXAZNGNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluorophenyl)methyl]-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3,5-difluorophenyl)methyl]-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3,5-difluorobenzyl)-1-isobutyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8731735
• LogD (pH = 7.4): 2.3610358
• Log P: 3.9002542
• 摩尔折射率: 125.4071 cm^3
• 极化性: 42.6954 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5