1-{1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 645011
• 分子式: C14H18ClN3S
• 平均质量: 295.83082
• 单一同位素质量: 295.09099627
• SMILES: n1(nc(cc1C)C)C1CN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C14H18ClN3S/c1-10-7-11(2)18(16-10)12-5-6-17(8-12)9-13-3-4-14(15)19-13/h3-4,7,12H,5-6,8-9H2,1-2H3
• InChIKey: CAKGDXXJHNIWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-{1-[(5-chloro-2-thienyl)methyl]-3-pyrrolidinyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9380283
• LogD (pH = 7.4): 2.640139
• Log P: 3.106279
• 摩尔折射率: 90.7555 cm^3
• 极化性: 30.763983 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.0
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3