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

• ChemBase编号: 518452
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)CCN(CC)CC
• InChI: InChI=1S/C23H30N6O2/c1-4-27(5-2)13-14-28(6-3)22(30)18-16-25-29(21(18)17-9-10-17)23-24-12-11-19(26-23)20-8-7-15-31-20/h7-8,11-12,15-17H,4-6,9-10,13-14H2,1-3H3
• InChIKey: VIIBZRMVJBWKFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.28914788
• LogD (pH = 7.4): 1.2983463
• Log P: 2.9180539
• 摩尔折射率: 121.6649 cm^3
• 极化性: 46.597565 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 3.58
• LOG S: -3.96
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0