3-(1H-pyrazol-1-yl)-1-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one

• ChemBase编号: 662224
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12c(nnc1CCN(C(=O)CC(n1nccc1)C)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1cccnc1)CC(n1cccn1)C
• InChI: InChI=1S/C19H23N7O/c1-15(26-8-3-7-21-26)12-19(27)24-9-5-17-22-23-18(25(17)11-10-24)13-16-4-2-6-20-14-16/h2-4,6-8,14-15H,5,9-13H2,1H3
• InChIKey: QRZUMOMFCCVHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-yl)-1-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
• IUPAC传统名: 3-(pyrazol-1-yl)-1-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
• 别名: 7-[3-(1H-pyrazol-1-yl)butanoyl]-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23657814
• LogD (pH = 7.4): -0.08180065
• Log P: -0.07929967
• 摩尔折射率: 113.5232 cm^3
• 极化性: 38.35081 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -1.73
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5