3-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 524959
• 分子式: C24H32FN5O
• 平均质量: 425.5421832
• 单一同位素质量: 425.25908889
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C24H32FN5O/c1-27-23(19-8-2-4-10-21(19)26-27)24(31)30-12-6-7-18(17-30)28-13-15-29(16-14-28)22-11-5-3-9-20(22)25/h3,5,9,11,18H,2,4,6-8,10,12-17H2,1H3
• InChIKey: HGXBWXSXMKHFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-methyl-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.797509
• LogD (pH = 7.4): 3.163851
• Log P: 3.3104203
• 摩尔折射率: 132.7644 cm^3
• 极化性: 45.26365 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -5.34
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3