1-{1-[5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 359696
• 分子式: C25H32N6O2S
• 平均质量: 480.62558
• 单一同位素质量: 480.23074529
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C(C)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C25H32N6O2S/c1-17(2)23-20(16-27-31(23)25-26-10-5-21(28-25)22-4-3-15-34-22)24(33)30-11-6-18(7-12-30)29-13-8-19(32)9-14-29/h3-5,10,15-19,32H,6-9,11-14H2,1-2H3
• InChIKey: YEOPPXUMQMFGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-(1-{5-isopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-({5-isopropyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8447258
• LogD (pH = 7.4): 0.7502845
• Log P: 2.3544784
• 摩尔折射率: 134.8766 cm^3
• 极化性: 51.964455 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 1.63
• LOG S: -5.23
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4