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

• ChemBase编号: 452303
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccccc1)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)13-18(22-20(27)15-28-3)21-24-23-19-9-10-25(11-12-26(19)21)14-17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,22,27)
• InChIKey: VPDAKTSYRCQIAK-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}-3-methylbutyl)-2-methoxyacetamide
• IUPAC传统名: N-(1-{7-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-methoxyacetamide
• 别名: N-[1-(7-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.596144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9300203
• LogD (pH = 7.4): 0.83940643
• Log P: 1.5890586
• 摩尔折射率: 111.2035 cm^3
• 极化性: 42.33428 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.71
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6