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

• ChemBase编号: 453605
• 分子式: C14H26N6O
• 平均质量: 294.39584
• 单一同位素质量: 294.21680948
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)NCC)CC(C)C
• Canonical SMILES: CCNC(=O)NC(c1nnc2n1CCNCC2)CC(C)C
• InChI: InChI=1S/C14H26N6O/c1-4-16-14(21)17-11(9-10(2)3)13-19-18-12-5-6-15-7-8-20(12)13/h10-11,15H,4-9H2,1-3H3,(H2,16,17,21)
• InChIKey: GMNKFXUGPITPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)urea
• IUPAC传统名: 3-ethyl-1-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)urea
• 别名: N-ethyl-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: 14.832209
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1264954
• LogD (pH = 7.4): -1.6413304
• Log P: -0.09740235
• 摩尔折射率: 83.1648 cm^3
• 极化性: 31.363712 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: 0.34
• LOG S: -2.95
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 5