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

• ChemBase编号: 755257
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C22H25N5O2S/c1-14-11-23-22(25-19(14)18-3-2-10-30-18)27-20(16-4-5-16)17(12-24-27)21(29)26-8-6-15(13-28)7-9-26/h2-3,10-12,15-16,28H,4-9,13H2,1H3
• InChIKey: VFIHXWVTVWZKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)methanol
• 别名: [1-({5-cyclopropyl-1-[5-methyl-4-(2-thienyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8379617
• LogD (pH = 7.4): 2.8379683
• Log P: 2.8379686
• 摩尔折射率: 117.4825 cm^3
• 极化性: 44.840122 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -6.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5