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

• ChemBase编号: 791178
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1c(cc(C(=O)NCC)cc1)C)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H26N6O2/c1-5-19-17(25)15-7-8-16(12(2)11-15)22-18(26)20-9-6-10-24-14(4)21-13(3)23-24/h7-8,11H,5-6,9-10H2,1-4H3,(H,19,25)(H2,20,22,26)
• InChIKey: BBTHCBFPFBIDKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.102841
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4180467
• LogD (pH = 7.4): 1.4189875
• Log P: 1.4190004
• 摩尔折射率: 114.3563 cm^3
• 极化性: 37.382145 Å^3
• 极化表面积: 100.94 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: 4
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.78
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7