N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 447211
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccc(cc1)OC)CNC(=O)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C23H26N6O2/c1-31-19-9-7-18(8-10-19)5-4-13-28-14-11-21-26-27-22(29(21)16-15-28)17-25-23(30)20-6-2-3-12-24-20/h2-10,12H,11,13-17H2,1H3,(H,25,30)/b5-4+
• InChIKey: VWSPOVXHVPTQEP-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide
• 别名: N-({7-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52994436
• LogD (pH = 7.4): 1.0872443
• Log P: 1.4149026
• 摩尔折射率: 121.506 cm^3
• 极化性: 45.112644 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.34
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6