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

• ChemBase编号: 699198
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(cnn1)CCC)CN(C(=O)Nc1c(CCC(=O)N(C)C)cccc1)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)Nc1ccccc1CCC(=O)N(C)C)C
• InChI: InChI=1S/C19H28N6O2/c1-5-12-25-14-20-22-17(25)13-24(4)19(27)21-16-9-7-6-8-15(16)10-11-18(26)23(2)3/h6-9,14H,5,10-13H2,1-4H3,(H,21,27)
• InChIKey: BNJQIAYNAVGDAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1118355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8690956
• LogD (pH = 7.4): 0.86921126
• Log P: 0.8692136
• 摩尔折射率: 108.1952 cm^3
• 极化性: 39.588017 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.44
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8