3-methyl-N-[4-methyl-3-({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]butanamide

• ChemBase编号: 833891
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cc(NC(=O)CC(C)C)ccc1C)C
• Canonical SMILES: CC(CC(=O)Nc1ccc(c(c1)NC(=O)NC(c1n[nH]c(n1)C)C)C)C
• InChI: InChI=1S/C18H26N6O2/c1-10(2)8-16(25)21-14-7-6-11(3)15(9-14)22-18(26)19-12(4)17-20-13(5)23-24-17/h6-7,9-10,12H,8H2,1-5H3,(H,21,25)(H2,19,22,26)(H,20,23,24)
• InChIKey: AQORYLFNXAEXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[4-methyl-3-({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]butanamide
• IUPAC传统名: 3-methyl-N-[4-methyl-3-({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]butanamide
• 别名: 3-methyl-N-{4-methyl-3-[({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 9.026868
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.068144
• LogD (pH = 7.4): 3.058708
• Log P: 3.0685587
• 摩尔折射率: 104.0945 cm^3
• 极化性: 37.658672 Å^3
• 极化表面积: 111.8 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: 4
• 质子供体: 4
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6