N-[(6-methylpyridin-2-yl)methyl]-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 692021
• 分子式: C22H22N6OS
• 平均质量: 418.51468
• 单一同位素质量: 418.15758035
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)C(C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C22H22N6OS/c1-14(2)20-17(21(29)24-12-16-7-4-6-15(3)26-16)13-25-28(20)22-23-10-9-18(27-22)19-8-5-11-30-19/h4-11,13-14H,12H2,1-3H3,(H,24,29)
• InChIKey: JEELRIMPWVMXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(6-methylpyridin-2-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-isopropyl-N-[(6-methyl-2-pyridinyl)methyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.35649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4192245
• LogD (pH = 7.4): 3.5043747
• Log P: 3.5055795
• 摩尔折射率: 117.3295 cm^3
• 极化性: 45.155327 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: 3.32
• LOG S: -6.73
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5