N-({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}methyl)pyridine-2-carboxamide

• ChemBase编号: 700470
• 分子式: C21H21ClN6O3
• 平均质量: 440.88284
• 单一同位素质量: 440.13636624
• SMILES: n12c(nnc1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C21H21ClN6O3/c22-15-10-18-17(30-13-31-18)9-14(15)12-27-6-4-19-25-26-20(28(19)8-7-27)11-24-21(29)16-3-1-2-5-23-16/h1-3,5,9-10H,4,6-8,11-13H2,(H,24,29)
• InChIKey: ACGJSAJNRBDVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({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}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({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}methyl)pyridine-2-carboxamide
• 别名: N-({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}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0249679
• LogD (pH = 7.4): 0.6901402
• Log P: 1.1899363
• 摩尔折射率: 115.2959 cm^3
• 极化性: 43.49201 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: 1.23
• LOG S: -3.53
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5