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

• ChemBase编号: 563732
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C)CC
• InChI: InChI=1S/C19H23N5OS/c1-6-23(7-2)18(25)16-11-21-24(13(16)4)19-20-9-8-17(22-19)15-10-12(3)26-14(15)5/h8-11H,6-7H2,1-5H3
• InChIKey: GWJIADAQHORRGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1307397
• LogD (pH = 7.4): 4.1307487
• Log P: 4.1307487
• 摩尔折射率: 106.5313 cm^3
• 极化性: 40.05311 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.99
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3