5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 600545
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: n1(c(c(C(=O)NC(CCCC(O)(C)C)C)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)CCCC(O)(C)C
• InChI: InChI=1S/C25H33N5O2S/c1-15(7-6-11-25(4,5)32)28-23(31)20-14-27-30(22(20)18-8-9-18)24-26-12-10-21(29-24)19-13-16(2)33-17(19)3/h10,12-15,18,32H,6-9,11H2,1-5H3,(H,28,31)
• InChIKey: UAEMAJWIBOEZJB-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-(6-hydroxy-6-methylheptan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(5-hydroxy-1,5-dimethylhexyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.602512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.062735
• LogD (pH = 7.4): 5.0627418
• Log P: 5.062742
• 摩尔折射率: 133.2099 cm^3
• 极化性: 50.9941 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.5
• LOG S: -7.99
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 9