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

• ChemBase编号: 848594
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]nc(c1C)c1ccccc1)CC
• InChI: InChI=1S/C21H30N4O3/c1-3-24(9-10-26)11-17-12-25(13-18(17)14-27)21(28)20-15(2)19(22-23-20)16-7-5-4-6-8-16/h4-8,17-18,26-27H,3,9-14H2,1-2H3,(H,22,23)/t17-,18-/m1/s1
• InChIKey: VGEZLTVFCPJSNN-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.730386
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5535963
• LogD (pH = 7.4): -1.1090724
• Log P: 0.6133493
• 摩尔折射率: 111.2118 cm^3
• 极化性: 43.140217 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.2
• LOG S: -3.16
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8