1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 765078
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C22H26N6O2S/c1-14-12-17(16(3)31-14)19-7-9-24-22(26-19)28-15(2)18(13-25-28)21(30)23-8-5-11-27-10-4-6-20(27)29/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H,23,30)
• InChIKey: MFHIFVZHNRYEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7259493
• LogD (pH = 7.4): 2.725958
• Log P: 2.7259586
• 摩尔折射率: 122.1884 cm^3
• 极化性: 46.075993 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.52
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7