1,6-dimethyl-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase编号: 580412
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C(c2n(c(cc2)C)CC1)C
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCn2c(C1C)ccc2C
• InChI: InChI=1S/C16H21N5O/c1-11-6-7-13-12(2)20(10-9-19(11)13)16(22)15-18-17-14-5-3-4-8-21(14)15/h6-7,12H,3-5,8-10H2,1-2H3
• InChIKey: LFGYDTLCCJAVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC传统名: 1,6-dimethyl-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• 别名: 3-[(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98075074
• LogD (pH = 7.4): 0.9808188
• Log P: 0.9808197
• 摩尔折射率: 86.1568 cm^3
• 极化性: 31.3081 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -4.03
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 1