2-{5-cyclopropyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine

• ChemBase编号: 437218
• 分子式: C27H31FN6O
• 平均质量: 474.5730432
• 单一同位素质量: 474.25433786
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C27H31FN6O/c28-23-7-3-2-6-21(23)24-10-13-29-27(31-24)34-25(19-8-9-19)22(18-30-34)26(35)33-16-11-20(12-17-33)32-14-4-1-5-15-32/h2-3,6-7,10,13,18-20H,1,4-5,8-9,11-12,14-17H2
• InChIKey: WRIPUEMVIVDPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine
• 别名: 1'-({5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3956796
• LogD (pH = 7.4): 1.6560385
• Log P: 3.7886128
• 摩尔折射率: 134.8186 cm^3
• 极化性: 51.602142 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.63
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5