N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 493473
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)CCN(C)C
• InChI: InChI=1S/C21H28N6O2/c1-6-26(12-11-25(4)5)20(28)16-14-23-27(19(16)15(2)3)21-22-10-9-17(24-21)18-8-7-13-29-18/h7-10,13-15H,6,11-12H2,1-5H3
• InChIKey: WBDZDZIXRFKYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(2-furyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18615793
• LogD (pH = 7.4): 1.5692301
• Log P: 2.6681638
• 摩尔折射率: 113.9699 cm^3
• 极化性: 43.64314 Å^3
• 极化表面积: 80.29 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: 0
• Log P: 3.0
• LOG S: -3.05
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5