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

• ChemBase编号: 358985
• 分子式: C21H28ClN5O3
• 平均质量: 433.93172
• 单一同位素质量: 433.18806746
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)C(C)C
• InChI: InChI=1S/C21H28ClN5O3/c1-4-19(28)23-20(13(2)3)21-25-24-18-5-6-26(7-8-27(18)21)11-14-9-16-17(10-15(14)22)30-12-29-16/h9-10,13,20H,4-8,11-12H2,1-3H3,(H,23,28)
• InChIKey: ZWRPVSVENROUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-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-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide
• 别名: N-(1-{7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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: 12.44509
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14168015
• LogD (pH = 7.4): 1.8475575
• Log P: 2.3243792
• 摩尔折射率: 115.2707 cm^3
• 极化性: 44.186222 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: 1.52
• LOG S: -3.02
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4