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]cyclohexanecarboxamide

• ChemBase编号: 677337
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1c(OCC=C)cccc1)CC2
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCCC1
• InChI: InChI=1S/C25H35N5O2/c1-2-18-32-22-11-7-6-10-21(22)19-29-15-13-24-28-27-23(30(24)17-16-29)12-14-26-25(31)20-8-4-3-5-9-20/h2,6-7,10-11,20H,1,3-5,8-9,12-19H2,(H,26,31)
• InChIKey: XBJREJQIHMXSBG-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]cyclohexanecarboxamide
• 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]cyclohexanecarboxamide
• 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)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.471812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.609713
• LogD (pH = 7.4): 2.3351898
• Log P: 2.8643994
• 摩尔折射率: 128.1101 cm^3
• 极化性: 48.71256 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: 1.81
• LOG S: -4.07
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9