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

• ChemBase编号: 712847
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H29N5O4/c1-33-18-5-6-22(34-2)19(13-18)21-7-10-26-25(28-21)30-23(17-3-4-17)20(14-27-30)24(32)29-11-8-16(15-31)9-12-29/h5-7,10,13-14,16-17,31H,3-4,8-9,11-12,15H2,1-2H3
• InChIKey: WADKOXBOLQSUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)methanol
• 别名: [1-({5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2320497
• LogD (pH = 7.4): 2.2320564
• Log P: 2.2320566
• 摩尔折射率: 128.4778 cm^3
• 极化性: 49.44909 Å^3
• 极化表面积: 102.6 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: 1.18
• LOG S: -5.26
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 5