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

• ChemBase编号: 554632
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C23H27N5O2/c1-15(2)14-27(3)22(29)18-13-25-28(21(18)16-9-10-16)23-24-12-11-19(26-23)17-7-5-6-8-20(17)30-4/h5-8,11-13,15-16H,9-10,14H2,1-4H3
• InChIKey: MZFFMZNIDWBVDZ-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-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-isobutyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.89
• 极化表面积: 73.14 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8553638
• LogD (pH = 7.4): 3.8553705
• Log P: 3.8553708
• 摩尔折射率: 117.2165 cm^3
• 极化性: 45.190094 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7