3-(furan-2-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase编号: 479295
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: n1c(cc([nH]1)C)CN(C(=O)CCc1occc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)CCc1ccco1
• InChI: InChI=1S/C13H17N3O2/c1-10-8-11(15-14-10)9-16(2)13(17)6-5-12-4-3-7-18-12/h3-4,7-8H,5-6,9H2,1-2H3,(H,14,15)
• InChIKey: QJHVYKGCYKZTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(furan-2-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide
• 别名: 3-(2-furyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.482919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.90983826
• LogD (pH = 7.4): 0.9099997
• Log P: 0.9100018
• 摩尔折射率: 69.0546 cm^3
• 极化性: 25.78845 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.73
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5