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

• ChemBase编号: 584290
• 分子式: C23H22N6OS
• 平均质量: 430.52538
• 单一同位素质量: 430.15758035
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C23H22N6OS/c1-14-11-25-23(28-20(14)19-7-4-10-31-19)29-21(16-8-9-16)18(13-26-29)22(30)24-12-17-6-3-5-15(2)27-17/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,24,30)
• InChIKey: SYQQTYALBXUTCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4689205
• LogD (pH = 7.4): 3.5540702
• Log P: 3.555275
• 摩尔折射率: 120.5685 cm^3
• 极化性: 46.189713 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: 3.03
• LOG S: -7.42
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6