1-ethyl-N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 715587
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1CN(Cc2cocc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1CCN(C1)Cc1cocc1)C
• InChI: InChI=1S/C17H24N4O2/c1-3-21-16(8-13(2)19-21)17(22)18-9-14-4-6-20(10-14)11-15-5-7-23-12-15/h5,7-8,12,14H,3-4,6,9-11H2,1-2H3,(H,18,22)
• InChIKey: LZMNWRZFAVZBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-5-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-{[1-(3-furylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4372635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9822903
• LogD (pH = 7.4): -0.22030437
• Log P: 0.83271503
• 摩尔折射率: 100.8494 cm^3
• 极化性: 33.656704 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.04
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6