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

• ChemBase编号: 667134
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(c(C(=O)NC(C)C)cn1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC(C)C
• InChI: InChI=1S/C21H23N5O2/c1-13(2)24-20(27)16-12-23-26(19(16)14-8-9-14)21-22-11-10-17(25-21)15-6-4-5-7-18(15)28-3/h4-7,10-14H,8-9H2,1-3H3,(H,24,27)
• InChIKey: PLALYMKPGYGXDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.606317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1607676
• LogD (pH = 7.4): 3.160774
• Log P: 3.1607745
• 摩尔折射率: 107.743 cm^3
• 极化性: 41.505333 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.53
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4