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

• ChemBase编号: 622089
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(c(c(c1)OC)OC)OC)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COc1cc(CNC(=O)c2cnn(c2C)c2nccc(n2)c2cc(sc2C)C)cc(c1OC)OC
• InChI: InChI=1S/C25H27N5O4S/c1-14-9-18(16(3)35-14)20-7-8-26-25(29-20)30-15(2)19(13-28-30)24(31)27-12-17-10-21(32-4)23(34-6)22(11-17)33-5/h7-11,13H,12H2,1-6H3,(H,27,31)
• InChIKey: PMTQTMCORBMLIE-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-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-N-(3,4,5-trimethoxybenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.549502
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.444907
• LogD (pH = 7.4): 4.444916
• Log P: 4.4449162
• 摩尔折射率: 136.1396 cm^3
• 极化性: 51.694756 Å^3
• 极化表面积: 100.39 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: 8
• 质子供体: 1
• Log P: 3.47
• LOG S: -7.11
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 5