3-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1-(4-methylphenyl)urea

• ChemBase编号: 698963
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Nc1ccc(cc1)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C19H28N6O/c1-13(2)12-16(18-24-23-17-8-9-20-10-11-25(17)18)22-19(26)21-15-6-4-14(3)5-7-15/h4-7,13,16,20H,8-12H2,1-3H3,(H2,21,22,26)
• InChIKey: ZTCHPWIUAXWWJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1-(4-methylphenyl)urea
• IUPAC传统名: 3-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1-(4-methylphenyl)urea
• 别名: N-(4-methylphenyl)-N'-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 13.887522
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9523133
• LogD (pH = 7.4): 0.5328517
• Log P: 2.0767796
• 摩尔折射率: 105.0158 cm^3
• 极化性: 39.00759 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.39
• LOG S: -3.84
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 5