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

• ChemBase编号: 680347
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(cc1)OC)COC)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C25H25N5O4/c1-32-16-22-20(24(31)27-14-17-8-10-18(33-2)11-9-17)15-28-30(22)25-26-13-12-21(29-25)19-6-4-5-7-23(19)34-3/h4-13,15H,14,16H2,1-3H3,(H,27,31)
• InChIKey: BBGIDSUOAMQDRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.032773
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.126639
• LogD (pH = 7.4): 3.1266396
• Log P: 3.1266406
• 摩尔折射率: 128.7529 cm^3
• 极化性: 49.586563 Å^3
• 极化表面积: 100.39 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: 1
• Log P: 2.47
• LOG S: -5.31
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 6