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

• ChemBase编号: 851242
• 分子式: C23H31FN4O2
• 平均质量: 414.5162432
• 单一同位素质量: 414.24310447
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cc(F)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cccc(c1)F)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H31FN4O2/c1-16(2)15-28-21-7-6-19(25-14-17-4-3-5-18(24)12-17)13-20(21)22(26-28)23(29)27-8-10-30-11-9-27/h3-5,12,16,19,25H,6-11,13-15H2,1-2H3
• InChIKey: BELUFRUYUOILKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.024185324
• LogD (pH = 7.4): 1.3536241
• Log P: 3.1332543
• 摩尔折射率: 126.7242 cm^3
• 极化性: 43.708206 Å^3
• 极化表面积: 59.39 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: 2.44
• LOG S: -4.76
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5