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

• ChemBase编号: 641440
• 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(Cc2n(c3nccs3)ccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C17H21N5S/c1-13-10-14(2)22(19-13)16-5-8-20(12-16)11-15-4-3-7-21(15)17-18-6-9-23-17/h3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3
• InChIKey: OTXAARCBPMTACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)-1,3-thiazole
• IUPAC传统名: 2-(2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}pyrrol-1-yl)-1,3-thiazole
• 别名: 2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20414548
• LogD (pH = 7.4): 1.966427
• Log P: 2.6479194
• 摩尔折射率: 114.2125 cm^3
• 极化性: 35.265278 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.64
• LOG S: -2.84
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4