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

• ChemBase编号: 515027
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H27N5O4S/c1-29(12-10-17-7-8-21(33-3)22(14-17)34-4)24(31)18-15-27-30(20(18)16-32-2)25-26-11-9-19(28-25)23-6-5-13-35-23/h5-9,11,13-15H,10,12,16H2,1-4H3
• InChIKey: BNCPEMPXTRDNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-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): 3.4161243
• LogD (pH = 7.4): 3.4161258
• Log P: 3.4161258
• 摩尔折射率: 135.2945 cm^3
• 极化性: 51.95011 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.64
• LOG S: -5.11
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 7