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

• ChemBase编号: 793301
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(CC(C)C)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C19H23N5O2S/c1-13(2)11-23(3)18(25)14-10-21-24(16(14)12-26-4)19-20-8-7-15(22-19)17-6-5-9-27-17/h5-10,13H,11-12H2,1-4H3
• InChIKey: YOURJCWDZRKLLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9626355
• LogD (pH = 7.4): 2.9626372
• Log P: 2.9626372
• 摩尔折射率: 106.7447 cm^3
• 极化性: 40.995865 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 2.35
• LOG S: -4.06
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5