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

• ChemBase编号: 694609
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1ccc(CN(Cc2nonc2C)C)cc1
• Canonical SMILES: CN(Cc1nonc1C)Cc1ccc(cc1)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H24N6O2/c1-12-17(23-27-22-12)11-24(4)10-15-6-8-16(9-7-15)19(26)20-18-13(2)21-25(5)14(18)3/h6-9H,10-11H2,1-5H3,(H,20,26)
• InChIKey: QCHPAQVHGBPXKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.571655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41283336
• LogD (pH = 7.4): 1.2569948
• Log P: 1.2914793
• 摩尔折射率: 117.8313 cm^3
• 极化性: 38.56755 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.41
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6