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

• ChemBase编号: 858925
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c(c(cn1)C(=O)NCC(C)C)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H25N5O2/c1-14(2)12-24-21(28)17-13-25-27(20(17)15-8-9-15)22-23-11-10-18(26-22)16-6-4-5-7-19(16)29-3/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,24,28)
• InChIKey: HRYYMFBXVYXFNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.488354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6316876
• LogD (pH = 7.4): 3.631694
• Log P: 3.6316946
• 摩尔折射率: 112.3198 cm^3
• 极化性: 43.3476 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.94
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5