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

• ChemBase编号: 860271
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C)CCN(CC)CC
• InChI: InChI=1S/C24H32N6O2/c1-5-28(6-2)14-15-29(7-3)23(31)19-16-26-30(22(19)18-9-10-18)24-25-13-12-20(27-24)21-11-8-17(4)32-21/h8,11-13,16,18H,5-7,9-10,14-15H2,1-4H3
• InChIKey: KTTKHEMOIBRADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-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): -0.08958655
• LogD (pH = 7.4): 1.4979075
• Log P: 3.117615
• 摩尔折射率: 126.8146 cm^3
• 极化性: 48.360836 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.66
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6