1-[(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)methyl]azepane

• ChemBase编号: 505636
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1ccc(CN3CCCCCC3)cc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-13-25(15-20-23-22-17(2)26(16)20)21(27)19-9-7-18(8-10-19)14-24-11-5-3-4-6-12-24/h7-10,16H,3-6,11-15H2,1-2H3
• InChIKey: ICQQQOGLFWONKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)methyl]azepane
• IUPAC传统名: 1-[(4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)methyl]azepane
• 别名: 7-[4-(azepan-1-ylmethyl)benzoyl]-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): -1.539558
• LogD (pH = 7.4): -0.17837113
• Log P: 1.8180785
• 摩尔折射率: 109.1133 cm^3
• 极化性: 40.77081 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.63
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3