5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 775163
• 分子式: C21H25N5OS2
• 平均质量: 427.5861
• 单一同位素质量: 427.15005245
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C21H25N5OS2/c1-13-11-16(14(2)29-13)18-7-9-23-21(25-18)26-19(15-5-6-15)17(12-24-26)20(27)22-8-4-10-28-3/h7,9,11-12,15H,4-6,8,10H2,1-3H3,(H,22,27)
• InChIKey: OVAPLRDQGLQKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.625456
• LogD (pH = 7.4): 4.625462
• Log P: 4.6254625
• 摩尔折射率: 121.1681 cm^3
• 极化性: 46.068275 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -7.66
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7