[(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 655302
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)cn(nc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-15-18-13-23(12-17(18)11-22-6-8-27-9-7-22)20(26)16-10-21-24(14-16)19-4-2-1-3-5-19/h1-5,10,14,17-18,25H,6-9,11-13,15H2/t17-,18-/m1/s1
• InChIKey: SCWLFHUVTWDJEO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1-phenylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3920255
• LogD (pH = 7.4): 0.023437535
• Log P: 0.19280218
• 摩尔折射率: 104.2368 cm^3
• 极化性: 40.042664 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.63
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5