3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 559108
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccccn1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H22N4O2/c1-14-18(15(2)22-21-14)8-9-19(24)23(13-17-7-5-11-25-17)12-16-6-3-4-10-20-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: OXBIFEYSAWLSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6829827
• LogD (pH = 7.4): 1.7038095
• Log P: 1.7040801
• 摩尔折射率: 95.9478 cm^3
• 极化性: 36.228554 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.79
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7