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

• ChemBase编号: 539597
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nnc1)CCNC(=O)Nc1c(CCC(=O)N(C)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCCc1nncn1C
• InChI: InChI=1S/C17H24N6O2/c1-22(2)16(24)9-8-13-6-4-5-7-14(13)20-17(25)18-11-10-15-21-19-12-23(15)3/h4-7,12H,8-11H2,1-3H3,(H2,18,20,25)
• InChIKey: BJSOXHDHMXIRJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.89
• 极化表面积: 92.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.288823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0030490828
• LogD (pH = 7.4): 0.003217192
• Log P: 0.0032198753
• 摩尔折射率: 98.7253 cm^3
• 极化性: 35.917152 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7