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

• ChemBase编号: 782894
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc(c(N3CCCC3)cc1)Cl)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C18H22ClN5O/c1-12-10-23(11-17-21-20-13(2)24(12)17)18(25)14-5-6-16(15(19)9-14)22-7-3-4-8-22/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3
• InChIKey: CYBNFNIEOUADEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)pyrrolidine
• IUPAC传统名: 1-(2-chloro-4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)pyrrolidine
• 别名: 7-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-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): 1.6991583
• LogD (pH = 7.4): 1.699627
• Log P: 1.699633
• 摩尔折射率: 100.602 cm^3
• 极化性: 36.771755 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2