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

• ChemBase编号: 503301
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: n1(c(c(C(=O)NC(CCCC(O)(C)C)C)cn1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)CCCC(O)(C)C
• InChI: InChI=1S/C24H31N5O2S/c1-15-13-25-23(28-20(15)19-8-6-12-32-19)29-21(17-9-10-17)18(14-26-29)22(30)27-16(2)7-5-11-24(3,4)31/h6,8,12-14,16-17,31H,5,7,9-11H2,1-4H3,(H,27,30)
• InChIKey: GJTHKAZBINETDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.602511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.281141
• LogD (pH = 7.4): 4.2811475
• Log P: 4.281148
• 摩尔折射率: 127.9226 cm^3
• 极化性: 49.243626 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.21
• LOG S: -7.59
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 9