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

• ChemBase编号: 647763
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12c(nnc1CCN(C(=O)CCn1c(ncc1)C)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1cccnc1)CCn1ccnc1C
• InChI: InChI=1S/C19H23N7O/c1-15-21-7-10-24(15)9-5-19(27)25-8-4-17-22-23-18(26(17)12-11-25)13-16-3-2-6-20-14-16/h2-3,6-7,10,14H,4-5,8-9,11-13H2,1H3
• InChIKey: CXSBCQOBZCZHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
• 别名: 7-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-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): -1.8650862
• LogD (pH = 7.4): -0.9416777
• Log P: -0.69546396
• 摩尔折射率: 102.4932 cm^3
• 极化性: 38.28088 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: -0.81
• LOG S: -1.18
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5