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

• ChemBase编号: 481183
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1cc(CN(CC2OCCC2)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1nc(n(n1)C)C)CC1CCCO1
• InChI: InChI=1S/C19H27N5O2/c1-4-24(13-17-9-6-10-26-17)12-15-7-5-8-16(11-15)18(25)21-19-20-14(2)23(3)22-19/h5,7-8,11,17H,4,6,9-10,12-13H2,1-3H3,(H,21,22,25)
• InChIKey: TUDKCIHARQMNGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.969916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33714303
• LogD (pH = 7.4): 1.4365929
• Log P: 2.3251154
• 摩尔折射率: 115.6017 cm^3
• 极化性: 38.615185 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.81
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7