[(3R,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 427369
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1nn(c(c1)C)CC
• InChI: InChI=1S/C17H28N4O3/c1-3-21-13(2)8-16(18-21)17(23)20-10-14(15(11-20)12-22)9-19-4-6-24-7-5-19/h8,14-15,22H,3-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: JOLNRGHDSRRFPT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-ethyl-5-methylpyrazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.094927
• LogD (pH = 7.4): -0.68803924
• Log P: -0.5229367
• 摩尔折射率: 104.3048 cm^3
• 极化性: 35.18003 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: -2.26
• LOG S: -1.03
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5