2-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase编号: 636974
• 分子式: C14H19ClN4S
• 平均质量: 310.84546
• 单一同位素质量: 310.10189531
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(c2nccs2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC1c1nccs1)Cl)C
• InChI: InChI=1S/C14H19ClN4S/c1-3-11-10(13(15)18(2)17-11)9-19-7-4-5-12(19)14-16-6-8-20-14/h6,8,12H,3-5,7,9H2,1-2H3
• InChIKey: NYBPUYIHWGYDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC传统名: 2-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• 别名: 2-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.657038
• LogD (pH = 7.4): 2.530192
• Log P: 2.56765
• 摩尔折射率: 93.9627 cm^3
• 极化性: 31.804226 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.65
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4