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

• ChemBase编号: 394390
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N(C1CCOC1)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C23H25N5O3/c1-27(16-10-12-31-14-16)22(29)18-13-25-28(21(18)15-7-8-15)23-24-11-9-19(26-23)17-5-3-4-6-20(17)30-2/h3-6,9,11,13,15-16H,7-8,10,12,14H2,1-2H3
• InChIKey: MIHLIKAMZYMSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-methyl-N-(tetrahydro-3-furanyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.512287
• LogD (pH = 7.4): 2.5122938
• Log P: 2.5122938
• 摩尔折射率: 117.0824 cm^3
• 极化性: 45.155067 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.67
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5