N-butyl-N,5-dimethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 825428
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)C
• InChI: InChI=1S/C19H23N5OS/c1-5-6-9-23(4)18(25)15-12-21-24(14(15)3)19-20-11-13(2)17(22-19)16-8-7-10-26-16/h7-8,10-12H,5-6,9H2,1-4H3
• InChIKey: SHUOWBYJQPNDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N,5-dimethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-butyl-N,5-dimethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-butyl-N,5-dimethyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-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): 3.9594288
• LogD (pH = 7.4): 3.9594378
• Log P: 3.9594378
• 摩尔折射率: 105.6204 cm^3
• 极化性: 40.143085 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.44
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4