3,5-dimethyl-1-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole

• ChemBase编号: 709037
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cscc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cscc1
• InChI: InChI=1S/C14H19N3S/c1-11-7-12(2)17(15-11)14-3-5-16(9-14)8-13-4-6-18-10-13/h4,6-7,10,14H,3,5,8-9H2,1-2H3
• InChIKey: NJEIJSPWPDQUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazole
• 别名: 3,5-dimethyl-1-[1-(3-thienylmethyl)pyrrolidin-3-yl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6232523
• LogD (pH = 7.4): 1.1378852
• Log P: 2.2037988
• 摩尔折射率: 87.0067 cm^3
• 极化性: 28.823639 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: 2.74
• LOG S: -2.44
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3