2-(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: 610440
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12c(nnc1CCN(C(=O)C(n1nccc1)CC)CC2)Cc1cnccc1
• Canonical SMILES: CCC(C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1)n1cccn1
• InChI: InChI=1S/C19H23N7O/c1-2-16(26-9-4-8-21-26)19(27)24-10-6-17-22-23-18(25(17)12-11-24)13-15-5-3-7-20-14-15/h3-5,7-9,14,16H,2,6,10-13H2,1H3
• InChIKey: PUHRZNMVIWZZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(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: 2-(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-[2-(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): 0.20114252
• LogD (pH = 7.4): 0.3558985
• Log P: 0.3583992
• 摩尔折射率: 113.4229 cm^3
• 极化性: 38.350384 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: 0.19
• LOG S: -2.04
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5