N-[2-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide

• ChemBase编号: 477883
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1c(OCC=C)cccc1)CC2
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1
• InChI: InChI=1S/C23H31N5O2/c1-2-16-30-20-9-4-3-6-19(20)17-27-13-11-22-26-25-21(28(22)15-14-27)10-12-24-23(29)18-7-5-8-18/h2-4,6,9,18H,1,5,7-8,10-17H2,(H,24,29)
• InChIKey: IPIKNIIUUYXTSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide
• IUPAC传统名: N-[2-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide
• 别名: N-(2-{7-[2-(allyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.359374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2794242
• LogD (pH = 7.4): 1.4460524
• Log P: 1.975262
• 摩尔折射率: 118.9081 cm^3
• 极化性: 45.030235 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -3.4
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9