5-(methoxymethyl)-N-(3-methylbutyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 733781
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1(c(c(cn1)C(=O)NCCC(C)C)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCC(C)C
• InChI: InChI=1S/C19H23N5O2S/c1-13(2)6-8-20-18(25)14-11-22-24(16(14)12-26-3)19-21-9-7-15(23-19)17-5-4-10-27-17/h4-5,7,9-11,13H,6,8,12H2,1-3H3,(H,20,25)
• InChIKey: NTDKTUPEOXGJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(3-methylbutyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(3-methylbutyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-(3-methylbutyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.042188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1055744
• LogD (pH = 7.4): 3.105575
• Log P: 3.105576
• 摩尔折射率: 106.526 cm^3
• 极化性: 40.99598 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.54
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6