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

• ChemBase编号: 486834
• 分子式: C21H20N6OS2
• 平均质量: 436.5531
• 单一同位素质量: 436.11400129
• SMILES: n1(c(c(cn1)C(=O)NCc1nccs1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1nccs1)C
• InChI: InChI=1S/C21H20N6OS2/c1-12-9-15(13(2)30-12)17-5-6-23-21(26-17)27-19(14-3-4-14)16(10-25-27)20(28)24-11-18-22-7-8-29-18/h5-10,14H,3-4,11H2,1-2H3,(H,24,28)
• InChIKey: ZGFQFLDQXWFTEX-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-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,3-thiazol-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.192621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.073456
• LogD (pH = 7.4): 4.0736556
• Log P: 4.0736585
• 摩尔折射率: 118.4788 cm^3
• 极化性: 44.87633 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -7.12
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6