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

• ChemBase编号: 353017
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: n12c(cc(nc1ccn2)CC)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: CCc1cc(N2CCc3n(CC2)c(nn3)Cc2cccnc2)n2c(n1)ccn2
• InChI: InChI=1S/C20H22N8/c1-2-16-13-20(28-17(23-16)5-8-22-28)26-9-6-18-24-25-19(27(18)11-10-26)12-15-4-3-7-21-14-15/h3-5,7-8,13-14H,2,6,9-12H2,1H3
• InChIKey: KQNHYNZKMAXFCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-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-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• 别名: 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2714473
• LogD (pH = 7.4): 1.4273098
• Log P: 1.4298273
• 摩尔折射率: 118.4173 cm^3
• 极化性: 39.599987 Å^3
• 极化表面积: 77.03 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: 0
• Log P: 0.72
• LOG S: -1.25
• 极化表面积: 77.03 Å^2
• 可自由旋转的化学键: 4