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

• ChemBase编号: 513167
• 分子式: C13H14ClN5O
• 平均质量: 291.73616
• 单一同位素质量: 291.08868777
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc(Cl)cnc1)C2)C
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C13H14ClN5O/c1-8-6-18(7-12-17-16-9(2)19(8)12)13(20)10-3-11(14)5-15-4-10/h3-5,8H,6-7H2,1-2H3
• InChIKey: KOAAFSGODSCYQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.032426596
• LogD (pH = 7.4): -0.03188762
• Log P: -0.031880744
• 摩尔折射率: 76.4755 cm^3
• 极化性: 28.160116 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.35
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1