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

• ChemBase编号: 614746
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n12c(nnc1CCN(Cc1cn(c(c1)C#N)CC)CC2)Cc1cnccc1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C20H23N7/c1-2-26-15-17(10-18(26)12-21)14-25-7-5-19-23-24-20(27(19)9-8-25)11-16-4-3-6-22-13-16/h3-4,6,10,13,15H,2,5,7-9,11,14H2,1H3
• InChIKey: KPXADCISIQSIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[3-(3-pyridinylmethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3976197
• LogD (pH = 7.4): 0.50053006
• Log P: 1.0987219
• 摩尔折射率: 106.3473 cm^3
• 极化性: 39.301167 Å^3
• 极化表面积: 75.56 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: 0.44
• LOG S: -0.17
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 5