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

• ChemBase编号: 435209
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(cc1)C)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C24H25N5O2S/c1-15-5-7-18(8-6-15)12-26-23(30)20-13-27-29(22(20)14-31-4)24-25-10-9-21(28-24)19-11-16(2)32-17(19)3/h5-11,13H,12,14H2,1-4H3,(H,26,30)
• InChIKey: CURRUOVJNQALJH-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-(methoxymethyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-(4-methylbenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 5.0275664
• LogD (pH = 7.4): 5.027567
• Log P: 5.027568
• 摩尔折射率: 128.0861 cm^3
• 极化性: 48.491886 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: false
• Acid pKa: 13.028104
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 3.95
• LOG S: -7.08
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1