3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzamide

• ChemBase编号: 322875
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(NC(=O)c2cc(CN(Cc3oncc3)C)ccc2)n(ncn1)C(C)C
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1ncnn1C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-13(2)24-18(19-12-20-24)22-17(25)15-6-4-5-14(9-15)10-23(3)11-16-7-8-21-26-16/h4-9,12-13H,10-11H2,1-3H3,(H,19,20,22,25)
• InChIKey: HSZJUJUKNAXHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzamide
• IUPAC传统名: N-(2-isopropyl-1,2,4-triazol-3-yl)-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• 别名: N-(1-isopropyl-1H-1,2,4-triazol-5-yl)-3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.676916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8053782
• LogD (pH = 7.4): 2.0963075
• Log P: 2.2145205
• 摩尔折射率: 112.7845 cm^3
• 极化性: 36.954475 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.6
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7