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)pyridine-2-carboxamide

• ChemBase编号: 384182
• 分子式: C24H27ClN6O3
• 平均质量: 482.96258
• 单一同位素质量: 482.18331643
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C24H27ClN6O3/c1-15(2)22(27-24(32)18-5-3-4-7-26-18)23-29-28-21-6-8-30(9-10-31(21)23)13-16-11-19-20(12-17(16)25)34-14-33-19/h3-5,7,11-12,15,22H,6,8-10,13-14H2,1-2H3,(H,27,32)
• InChIKey: HFFXETZPEJKTDP-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)pyridine-2-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}-2-methylpropyl)pyridine-2-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}-2-methylpropyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.877437
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.46348232
• LogD (pH = 7.4): 2.1693625
• Log P: 2.6461957
• 摩尔折射率: 128.7854 cm^3
• 极化性: 48.987595 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.17
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5