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}ethyl)pyridine-3-carboxamide

• ChemBase编号: 385883
• 分子式: C22H23ClN6O3
• 平均质量: 454.90942
• 单一同位素质量: 454.15201631
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)NC(=O)c1cccnc1
• InChI: InChI=1S/C22H23ClN6O3/c1-14(25-22(30)15-3-2-5-24-11-15)21-27-26-20-4-6-28(7-8-29(20)21)12-16-9-18-19(10-17(16)23)32-13-31-18/h2-3,5,9-11,14H,4,6-8,12-13H2,1H3,(H,25,30)
• InChIKey: RZEHDHNHFGJILG-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}ethyl)pyridine-3-carboxamide
• 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}ethyl)pyridine-3-carboxamide
• 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}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.791163
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8149436
• LogD (pH = 7.4): 0.8959412
• Log P: 1.3728502
• 摩尔折射率: 120.1618 cm^3
• 极化性: 45.317955 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.63
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5