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

• ChemBase编号: 478890
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: n1(C2CN(C2)Cc2sc(cc2)CN2CCCC2)nc(cc1C)C
• Canonical SMILES: Cc1cc(nn1C1CN(C1)Cc1ccc(s1)CN1CCCC1)C
• InChI: InChI=1S/C18H26N4S/c1-14-9-15(2)22(19-14)16-10-21(11-16)13-18-6-5-17(23-18)12-20-7-3-4-8-20/h5-6,9,16H,3-4,7-8,10-13H2,1-2H3
• InChIKey: QIMVSMPVDBOHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}azetidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}azetidin-3-yl)pyrazole
• 别名: 3,5-dimethyl-1-(1-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}azetidin-3-yl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3439715
• LogD (pH = 7.4): 1.0816205
• Log P: 2.755912
• 摩尔折射率: 107.7932 cm^3
• 极化性: 36.990658 Å^3
• 极化表面积: 24.3 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: 2.09
• LOG S: -2.39
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5