4-[(2S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 729519
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC[C@H]1C(=O)N1CCOCC1)Cl)C
• InChI: InChI=1S/C16H25ClN4O2/c1-3-13-12(15(17)19(2)18-13)11-21-6-4-5-14(21)16(22)20-7-9-23-10-8-20/h14H,3-11H2,1-2H3/t14-/m0/s1
• InChIKey: FXLRQPZHBVZROH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25520208
• LogD (pH = 7.4): 0.9243823
• Log P: 1.0111101
• 摩尔折射率: 101.5894 cm^3
• 极化性: 34.836872 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.67
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4