5-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 823917
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)COC)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)N(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C26H27N5O4/c1-30(16-18-8-7-9-19(14-18)34-3)25(32)21-15-28-31(23(21)17-33-2)26-27-13-12-22(29-26)20-10-5-6-11-24(20)35-4/h5-15H,16-17H2,1-4H3
• InChIKey: IKRVDCLHXRIGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methylpyrazole-4-carboxamide
• 别名: N-(3-methoxybenzyl)-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-methyl-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): 3.350315
• LogD (pH = 7.4): 3.3503165
• Log P: 3.3503165
• 摩尔折射率: 133.6496 cm^3
• 极化性: 51.427483 Å^3
• 极化表面积: 91.6 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: 0
• Log P: 2.58
• LOG S: -4.28
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 6