[(2S)-1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazole-4-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 762430
• 分子式: C24H22FN5O2S
• 平均质量: 463.5271832
• 单一同位素质量: 463.14782419
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H22FN5O2S/c1-15-12-26-24(28-21(15)16-6-8-17(25)9-7-16)30-22(20-5-3-11-33-20)19(13-27-30)23(32)29-10-2-4-18(29)14-31/h3,5-9,11-13,18,31H,2,4,10,14H2,1H3/t18-/m0/s1
• InChIKey: NLKXHEPHDQKKSO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazole-4-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)pyrazole-4-carbonyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.093875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.921367
• LogD (pH = 7.4): 3.9213684
• Log P: 3.9213684
• 摩尔折射率: 125.3307 cm^3
• 极化性: 48.869766 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.55
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5