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

• ChemBase编号: 640325
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C24H25N5O4S/c1-28(14-16-7-8-20(32-3)21(12-16)33-4)23(30)17-13-26-29(19(17)15-31-2)24-25-10-9-18(27-24)22-6-5-11-34-22/h5-13H,14-15H2,1-4H3
• InChIKey: UVRZJNFUTYOIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.127463
• LogD (pH = 7.4): 3.1274645
• Log P: 3.1274645
• 摩尔折射率: 130.5395 cm^3
• 极化性: 50.110302 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.46
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 6