6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine-2-carboxamide

• ChemBase编号: 721837
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1nc(C(=O)N)cnc1)CC2
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H21N7O/c20-19(27)15-12-21-13-18(22-15)25-9-8-17-24-23-16(26(17)11-10-25)7-6-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H2,20,27)
• InChIKey: ORWFAOOVODYHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine-2-carboxamide
• 别名: 6-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.195262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8846196
• LogD (pH = 7.4): 0.8867217
• Log P: 0.88674796
• 摩尔折射率: 103.694 cm^3
• 极化性: 37.671387 Å^3
• 极化表面积: 102.82 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: 1
• Log P: 1.56
• LOG S: -3.18
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 5