N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)benzamide

• ChemBase编号: 689003
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1ccc(CN(C(c2occc2)C)C)cc1
• Canonical SMILES: CC(c1ccco1)N(Cc1ccc(cc1)C(=O)Nc1nc(n(n1)C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(17-6-5-11-26-17)23(3)12-15-7-9-16(10-8-15)18(25)21-19-20-14(2)24(4)22-19/h5-11,13H,12H2,1-4H3,(H,21,22,25)
• InChIKey: RCMXYVWIOATSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)benzamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)benzamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-{[[1-(2-furyl)ethyl](methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.993149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31926984
• LogD (pH = 7.4): 2.0787973
• Log P: 2.7510133
• 摩尔折射率: 114.0207 cm^3
• 极化性: 37.741352 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6