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)-3-(pyridin-3-yl)propanamide

• ChemBase编号: 396033
• 分子式: C23H25ClN6O3
• 平均质量: 468.936
• 单一同位素质量: 468.16766637
• SMILES: n12c(nnc1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H25ClN6O3/c24-18-11-20-19(32-15-33-20)10-17(18)14-29-7-5-21-27-28-22(30(21)9-8-29)13-26-23(31)4-3-16-2-1-6-25-12-16/h1-2,6,10-12H,3-5,7-9,13-15H2,(H,26,31)
• InChIKey: NFSHACXPPIKFDA-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)-3-(pyridin-3-yl)propanamide
• 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)-3-(pyridin-3-yl)propanamide
• 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)-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.737595
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0779799
• LogD (pH = 7.4): 0.72769886
• Log P: 1.22882
• 摩尔折射率: 124.3203 cm^3
• 极化性: 47.357216 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.24
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7