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

• ChemBase编号: 386178
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: n1(c(c(C(=O)NC(CO)C)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: OCC(NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C20H23N5O2S/c1-11(10-26)23-19(27)16-9-22-25(18(16)14-4-5-14)20-21-7-6-17(24-20)15-8-12(2)28-13(15)3/h6-9,11,14,26H,4-5,10H2,1-3H3,(H,23,27)
• InChIKey: VHVDUDYKUFQBSI-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-(1-hydroxypropan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-hydroxy-1-methylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.558574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3436923
• LogD (pH = 7.4): 3.343699
• Log P: 3.3436992
• 摩尔折射率: 110.0419 cm^3
• 极化性: 41.79855 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.1
• LOG S: -5.77
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6