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

• ChemBase编号: 724614
• 分子式: C24H33FN4O2
• 平均质量: 428.5428232
• 单一同位素质量: 428.25875454
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cc(c(cc1)C)F)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(c(c1)F)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H33FN4O2/c1-16(2)15-29-22-7-6-19(26-14-18-5-4-17(3)21(25)12-18)13-20(22)23(27-29)24(30)28-8-10-31-11-9-28/h4-5,12,16,19,26H,6-11,13-15H2,1-3H3
• InChIKey: BHBQALHJMBZNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3-fluoro-4-methylbenzyl)-1-isobutyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52327144
• LogD (pH = 7.4): 1.8128966
• Log P: 3.6466758
• 摩尔折射率: 131.7654 cm^3
• 极化性: 45.470726 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.24
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5