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

• ChemBase编号: 378696
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(nnc1CCN(C(=O)CC1CNCC1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1cccnc1)CC1CNCC1
• InChI: InChI=1S/C18H24N6O/c25-18(11-15-3-6-20-13-15)23-7-4-16-21-22-17(24(16)9-8-23)10-14-2-1-5-19-12-14/h1-2,5,12,15,20H,3-4,6-11,13H2
• InChIKey: DYEWRPYSWFXZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(pyrrolidin-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(pyrrolidin-3-yl)ethanone
• 别名: 3-(pyridin-3-ylmethyl)-7-(pyrrolidin-3-ylacetyl)-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: 1
• LogD (pH = 5.5): -4.3076167
• LogD (pH = 7.4): -4.0605464
• Log P: -0.9097579
• 摩尔折射率: 96.3314 cm^3
• 极化性: 36.419804 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.07
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4