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

• ChemBase编号: 524029
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C25H27N5O3S/c1-16-11-20(17(2)34-16)22-9-10-26-25(28-22)30-23(15-32-4)21(13-27-30)24(31)29(3)14-18-7-6-8-19(12-18)33-5/h6-13H,14-15H2,1-5H3
• InChIKey: HXFWNKLDLKXHID-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-[(3-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(3-methoxybenzyl)-5-(methoxymethyl)-N-methyl-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): 4.5801497
• LogD (pH = 7.4): 4.5801516
• Log P: 4.5801516
• 摩尔折射率: 134.4048 cm^3
• 极化性: 51.09061 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: 3.48
• LOG S: -5.46
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6