5-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 364223
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1oc(c(c1)CN1CCCC1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1oc(c(c1)CN1CCCC1)CC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H36N4O3/c1-6-21-19(15-25-10-8-9-11-25)14-22(30-21)23(28)26(12-13-29-5)16-20-17(3)24-27(7-2)18(20)4/h14H,6-13,15-16H2,1-5H3
• InChIKey: POPNQHMSDHAKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3881892
• LogD (pH = 7.4): 1.3866862
• Log P: 2.19386
• 摩尔折射率: 132.1274 cm^3
• 极化性: 45.234444 Å^3
• 极化表面积: 63.74 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.51
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 10