4-(furan-2-yl)-2-[5-(propan-2-yl)-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl]pyrimidine

• ChemBase编号: 745223
• 分子式: C29H32N6O2
• 平均质量: 496.60338
• 单一同位素质量: 496.25867429
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H32N6O2/c1-20(2)27-24(19-31-35(27)29-30-12-11-25(32-29)26-8-5-17-37-26)28(36)34-15-13-33(14-16-34)23-10-9-21-6-3-4-7-22(21)18-23/h3-8,11-12,17,19-20,23H,9-10,13-16,18H2,1-2H3
• InChIKey: TYFMUWPMMVQHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-yl)-2-[5-(propan-2-yl)-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(furan-2-yl)-2-{5-isopropyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrazol-1-yl}pyrimidine
• 别名: 4-(2-furyl)-2-(5-isopropyl-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): 2.6807895
• LogD (pH = 7.4): 4.3284183
• Log P: 4.6971893
• 摩尔折射率: 144.2007 cm^3
• 极化性: 55.311153 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.61
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4