5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 392881
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c(c(cn1)C(=O)NCC=C)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCC=C
• InChI: InChI=1S/C18H19N5O2S/c1-4-7-19-17(24)13-10-21-23(14(13)11-25-3)18-20-9-12(2)16(22-18)15-6-5-8-26-15/h4-6,8-10H,1,7,11H2,2-3H3,(H,19,24)
• InChIKey: WKUKHQOTJRDYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N-allyl-5-(methoxymethyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.045537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7393277
• LogD (pH = 7.4): 2.7393281
• Log P: 2.739329
• 摩尔折射率: 102.3077 cm^3
• 极化性: 38.83549 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: 1.97
• LOG S: -4.95
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6