N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide

• ChemBase编号: 417751
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C21H29N5O3/c1-4-19(27)22-20(14(2)3)21-24-23-18-7-8-25(9-10-26(18)21)12-15-5-6-16-17(11-15)29-13-28-16/h5-6,11,14,20H,4,7-10,12-13H2,1-3H3,(H,22,27)
• InChIKey: PXHDLYHOAVJRAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.897563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5947027
• LogD (pH = 7.4): 1.1447613
• Log P: 1.7203346
• 摩尔折射率: 110.4659 cm^3
• 极化性: 42.282135 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.75
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4