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

• ChemBase编号: 345990
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: n1(c(c(cn1)C(=O)NCCOC)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C20H23N5O2S/c1-12-10-15(13(2)28-12)17-6-7-22-20(24-17)25-18(14-4-5-14)16(11-23-25)19(26)21-8-9-27-3/h6-7,10-11,14H,4-5,8-9H2,1-3H3,(H,21,26)
• InChIKey: FJDSWFVFSOFHLU-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-(2-methoxyethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-methoxyethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-methoxyethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.460197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5702438
• LogD (pH = 7.4): 3.5702503
• Log P: 3.5702507
• 摩尔折射率: 110.3743 cm^3
• 极化性: 41.869976 Å^3
• 极化表面积: 81.93 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: 2.41
• LOG S: -6.09
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6