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

• ChemBase编号: 326390
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1(c(c(cn1)C(=O)NCC=C)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: C=CCNC(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C18H19N5OS/c1-5-7-19-17(24)15-10-21-23(12(15)3)18-20-8-6-16(22-18)14-9-11(2)25-13(14)4/h5-6,8-10H,1,7H2,2-4H3,(H,19,24)
• InChIKey: FSQGSYIPENUXCE-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-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N-allyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.595437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9246976
• LogD (pH = 7.4): 3.9247065
• Log P: 3.9247067
• 摩尔折射率: 101.3001 cm^3
• 极化性: 37.9704 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.98
• LOG S: -5.81
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5