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

• ChemBase编号: 687694
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: n1(nc(cc1C)C)C1CN(Cc2sc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H21N5S/c1-12-9-13(2)22(20-12)14-6-8-21(10-14)11-15-3-4-17(23-15)16-5-7-18-19-16/h3-5,7,9,14H,6,8,10-11H2,1-2H3,(H,18,19)
• InChIKey: XSRDEUJCSWVGOY-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}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl)pyrazole
• 别名: 3,5-dimethyl-1-(1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}pyrrolidin-3-yl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.381212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30063975
• LogD (pH = 7.4): 1.4264967
• Log P: 2.670204
• 摩尔折射率: 105.0265 cm^3
• 极化性: 36.60398 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: 2.61
• LOG S: -2.81
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4