3-({ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 334501
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(onc1C)CN(Cc1cc(C(=O)Nc2cn(nc2)C)ccc1)CC
• Canonical SMILES: CCN(Cc1onc(n1)C)Cc1cccc(c1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C18H22N6O2/c1-4-24(12-17-20-13(2)22-26-17)10-14-6-5-7-15(8-14)18(25)21-16-9-19-23(3)11-16/h5-9,11H,4,10,12H2,1-3H3,(H,21,25)
• InChIKey: DDXAVFAWIJMZDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1644413
• LogD (pH = 7.4): 1.8595976
• Log P: 1.8820971
• 摩尔折射率: 112.9663 cm^3
• 极化性: 36.882374 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: 1.16
• LOG S: -2.77
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7