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

• ChemBase编号: 774680
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c(c(C(=O)NC(C)C)cn1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)C
• InChI: InChI=1S/C19H21N5OS/c1-11(2)22-18(25)14-10-21-24(17(14)13-6-7-13)19-20-9-12(3)16(23-19)15-5-4-8-26-15/h4-5,8-11,13H,6-7H2,1-3H3,(H,22,25)
• InChIKey: BWUCNDPNLLHYAO-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-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-isopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-isopropyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.606316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6090083
• LogD (pH = 7.4): 3.6090147
• Log P: 3.609015
• 摩尔折射率: 103.2109 cm^3
• 极化性: 39.415443 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.12
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4