2-(3-methyl-4-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 736009
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC[C@H]1C(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H26N4O3/c1-13-14(12-20(17-13)5-8-21)11-19-4-2-3-15(19)16(22)18-6-9-23-10-7-18/h12,15,21H,2-11H2,1H3/t15-/m0/s1
• InChIKey: FBHWJJGVPPNIKJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethanol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5910926
• LogD (pH = 7.4): -0.998288
• Log P: -0.69858307
• 摩尔折射率: 98.4489 cm^3
• 极化性: 33.54213 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: -0.91
• LOG S: -2.08
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5