2-({[(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 643112
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]nc(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O3/c1-14-18(15-6-4-3-5-7-15)21-22-19(14)20(27)24-11-16(17(12-24)13-26)10-23(2)8-9-25/h3-7,16-17,25-26H,8-13H2,1-2H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: AOSLVJFEGJDSSD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-5-phenyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 10.72313
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7934694
• LogD (pH = 7.4): -1.1989402
• Log P: 0.29027385
• 摩尔折射率: 106.4632 cm^3
• 极化性: 41.29841 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.6
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7