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

• ChemBase编号: 825069
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: n1(c(c(cn1)C(=O)NCC(c1ccccc1)C)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCC(c1ccccc1)C
• InChI: InChI=1S/C25H27N5O2S/c1-16(19-8-6-5-7-9-19)13-27-24(31)21-14-28-30(23(21)15-32-4)25-26-11-10-22(29-25)20-12-17(2)33-18(20)3/h5-12,14,16H,13,15H2,1-4H3,(H,27,31)
• InChIKey: OLPMQCFESXDMPJ-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-(2-phenylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-(2-phenylpropyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-(2-phenylpropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.034063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.167779
• LogD (pH = 7.4): 5.16778
• Log P: 5.1677804
• 摩尔折射率: 132.2715 cm^3
• 极化性: 50.4122 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -7.16
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7