4-(2-fluorophenyl)-2-{5-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine

• ChemBase编号: 583016
• 分子式: C29H29FN6O
• 平均质量: 496.5785632
• 单一同位素质量: 496.2386878
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Fc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H29FN6O/c1-20-25(19-32-36(20)29-31-13-12-27(33-29)24-8-4-5-9-26(24)30)28(37)35-16-14-34(15-17-35)23-11-10-21-6-2-3-7-22(21)18-23/h2-9,12-13,19,23H,10-11,14-18H2,1H3
• InChIKey: RICQQFODQNPJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenyl)-2-{5-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(2-fluorophenyl)-2-{5-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrazol-1-yl}pyrimidine
• 别名: 4-(2-fluorophenyl)-2-(5-methyl-4-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.86787
• LogD (pH = 7.4): 4.518656
• Log P: 4.8921494
• 摩尔折射率: 143.0306 cm^3
• 极化性: 54.403973 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -6.02
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4