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

• ChemBase编号: 606426
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)COC)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C24H25N5O3S/c1-16(22-10-7-13-33-22)28(2)23(30)18-14-26-29(20(18)15-31-3)24-25-12-11-19(27-24)17-8-5-6-9-21(17)32-4/h5-14,16H,15H2,1-4H3
• InChIKey: MVSRWWTYBONKLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8374426
• LogD (pH = 7.4): 3.8374443
• Log P: 3.8374443
• 摩尔折射率: 128.4951 cm^3
• 极化性: 49.40803 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.61
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6