5-chloro-3-ethyl-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 474871
• 分子式: C13H22ClN3O
• 平均质量: 271.78628
• 单一同位素质量: 271.14514002
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C13H22ClN3O/c1-4-12-11(13(14)16(2)15-12)8-17-7-5-6-10(17)9-18-3/h10H,4-9H2,1-3H3/t10-/m0/s1
• InChIKey: SKJAAFDRCDSSJL-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-ethyl-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 5-chloro-3-ethyl-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methylpyrazole
• 别名: 5-chloro-3-ethyl-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35159507
• LogD (pH = 7.4): 1.3760225
• Log P: 1.912053
• 摩尔折射率: 85.7831 cm^3
• 极化性: 28.79435 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.61
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5