2-(4-{5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 456631
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C24H28N6O3/c1-33-19-4-2-3-18(15-19)21-7-8-25-24(27-21)30-22(17-5-6-17)20(16-26-30)23(32)29-11-9-28(10-12-29)13-14-31/h2-4,7-8,15-17,31H,5-6,9-14H2,1H3
• InChIKey: PNHKOEOVXLFJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({5-cyclopropyl-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.68163484
• LogD (pH = 7.4): 1.7105999
• Log P: 1.768085
• 摩尔折射率: 125.8147 cm^3
• 极化性: 48.447296 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.67
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6