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

• ChemBase编号: 600797
• 分子式: C23H24N6OS2
• 平均质量: 464.60626
• 单一同位素质量: 464.14530142
• SMILES: n1(c(c(C(=O)NC(c2nc(sc2)C)C)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C23H24N6OS2/c1-12-9-17(14(3)32-12)19-7-8-24-23(28-19)29-21(16-5-6-16)18(10-25-29)22(30)26-13(2)20-11-31-15(4)27-20/h7-11,13,16H,5-6H2,1-4H3,(H,26,30)
• InChIKey: HTTOIZJUVCUZOB-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-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.392004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.77293
• LogD (pH = 7.4): 4.773782
• Log P: 4.773793
• 摩尔折射率: 127.5642 cm^3
• 极化性: 48.467007 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: 3.47
• LOG S: -7.93
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6