3-({7-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine

• ChemBase编号: 392148
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n12c(nnc1CCN(Cc1cn(nc1)CC)CC2)Cc1cnccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C18H23N7/c1-2-24-14-16(12-20-24)13-23-7-5-17-21-22-18(25(17)9-8-23)10-15-4-3-6-19-11-15/h3-4,6,11-12,14H,2,5,7-10,13H2,1H3
• InChIKey: OARWHAONCVVRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• IUPAC传统名: 3-({7-[(1-ethylpyrazol-4-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• 别名: 7-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): -2.0923615
• LogD (pH = 7.4): -0.18658632
• Log P: 0.44692448
• 摩尔折射率: 109.9961 cm^3
• 极化性: 36.569008 Å^3
• 极化表面积: 64.66 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: -0.16
• LOG S: -0.53
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5