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

• ChemBase编号: 713772
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(cc1)F)F)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccc(c(c1)F)F)C)N1CCCCC1
• InChI: InChI=1S/C21H26F2N4O/c1-26-19-8-6-15(24-13-14-5-7-17(22)18(23)11-14)12-16(19)20(25-26)21(28)27-9-3-2-4-10-27/h5,7,11,15,24H,2-4,6,8-10,12-13H2,1H3
• InChIKey: JUCXUNUSFHDKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3,4-difluorobenzyl)-1-methyl-3-(1-piperidinylcarbonyl)-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): 0.040438496
• LogD (pH = 7.4): 1.4753693
• Log P: 3.1005197
• 摩尔折射率: 116.2639 cm^3
• 极化性: 39.029755 Å^3
• 极化表面积: 50.16 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: 2.08
• LOG S: -5.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4