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

• ChemBase编号: 682533
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: n1(C2CN(C2)Cc2sc(c3n[nH]cc3)cc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N5S/c1-11-7-12(2)21(19-11)13-8-20(9-13)10-14-3-4-16(22-14)15-5-6-17-18-15/h3-7,13H,8-10H2,1-2H3,(H,17,18)
• InChIKey: CVANRBLZXROOHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1788489
• LogD (pH = 7.4): 2.4865727
• Log P: 2.6102443
• 摩尔折射率: 100.1611 cm^3
• 极化性: 34.760883 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.28
• LOG S: -2.42
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4