[1-(1-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-3-yl]methanol

• ChemBase编号: 414377
• 分子式: C26H32N6O2S
• 平均质量: 492.63628
• 单一同位素质量: 492.23074529
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C26H32N6O2S/c33-17-18-3-1-11-31(16-18)20-8-12-30(13-9-20)25(34)21-15-28-32(24(21)19-5-6-19)26-27-10-7-22(29-26)23-4-2-14-35-23/h2,4,7,10,14-15,18-20,33H,1,3,5-6,8-9,11-13,16-17H2
• InChIKey: UGIIBOOIEJFXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)piperidin-3-yl]methanol
• 别名: [1'-({5-cyclopropyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.96512085
• LogD (pH = 7.4): 0.39354867
• Log P: 2.39291
• 摩尔折射率: 137.7936 cm^3
• 极化性: 53.078392 Å^3
• 极化表面积: 87.38 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: 1.58
• LOG S: -5.88
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6