N-(1-{7-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxypropanamide

• ChemBase编号: 488463
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(nnc1CCN(CC2)Cc1ccccc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1)C
• InChI: InChI=1S/C19H27N5O2/c1-15(20-18(25)9-13-26-2)19-22-21-17-8-10-23(11-12-24(17)19)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,20,25)
• InChIKey: VGSMCPMYQGWHHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.030891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9471505
• LogD (pH = 7.4): -0.17771733
• Log P: 0.5719613
• 摩尔折射率: 102.2293 cm^3
• 极化性: 38.65515 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.41
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6