(1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)methanol

• ChemBase编号: 795191
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C24H27N5O3/c1-32-21-5-3-2-4-18(21)20-8-11-25-24(27-20)29-22(17-6-7-17)19(14-26-29)23(31)28-12-9-16(15-30)10-13-28/h2-5,8,11,14,16-17,30H,6-7,9-10,12-13,15H2,1H3
• InChIKey: DPEPFAJRUXVIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)methanol
• 别名: [1-({5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.389721
• LogD (pH = 7.4): 2.3897278
• Log P: 2.3897278
• 摩尔折射率: 122.0146 cm^3
• 极化性: 46.923103 Å^3
• 极化表面积: 93.37 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: 7
• 质子供体: 1
• Log P: 1.13
• LOG S: -5.41
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5