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

• ChemBase编号: 491697
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(cc1)OC)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C26H25N5O3/c1-33-19-11-7-17(8-12-19)15-28-25(32)21-16-29-31(24(21)18-9-10-18)26-27-14-13-22(30-26)20-5-3-4-6-23(20)34-2/h3-8,11-14,16,18H,9-10,15H2,1-2H3,(H,28,32)
• InChIKey: CAAPXLQOUXEMHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4831915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9541864
• LogD (pH = 7.4): 3.9541929
• Log P: 3.9541934
• 摩尔折射率: 129.6514 cm^3
• 极化性: 49.931988 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.53
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6