[(2S,4R)-4-(dimethylamino)-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 399669
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c12c(sc(c2)C(=O)N2C[C@@H](C[C@H]2CO)N(C)C)n(nc1c1ccccc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cc2c(s1)n(nc2c1ccccc1)C)N(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-22(2)14-9-15(12-25)24(11-14)19(26)17-10-16-18(13-7-5-4-6-8-13)21-23(3)20(16)27-17/h4-8,10,14-15,25H,9,11-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: JZFIHKWBKSCXEC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-{1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carbonyl}pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.090953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51898944
• LogD (pH = 7.4): 1.2323949
• Log P: 2.3557482
• 摩尔折射率: 117.2877 cm^3
• 极化性: 42.5053 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.01
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4