5-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 556249
• 分子式: C23H23N5O3S
• 平均质量: 449.52542
• 单一同位素质量: 449.15216062
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccc(cc1)OC)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C23H23N5O3S/c1-30-15-20-18(22(29)24-11-9-16-5-7-17(31-2)8-6-16)14-26-28(20)23-25-12-10-19(27-23)21-4-3-13-32-21/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,24,29)
• InChIKey: DXCPARQPDJXHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0377655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3501194
• LogD (pH = 7.4): 3.35012
• Log P: 3.350121
• 摩尔折射率: 123.9346 cm^3
• 极化性: 47.58184 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.07
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7