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

• ChemBase编号: 510456
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1oc(c(c1)CN1CCCC1)CC)C2)C
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C19H27N5O2/c1-4-16-15(11-22-7-5-6-8-22)9-17(26-16)19(25)23-10-13(2)24-14(3)20-21-18(24)12-23/h9,13H,4-8,10-12H2,1-3H3
• InChIKey: FEJCEDJPQNOGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-2-ethylfuran-3-yl)methyl]pyrrolidine
• IUPAC传统名: 1-[(5-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-2-ethylfuran-3-yl)methyl]pyrrolidine
• 别名: 7-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-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): -1.8691019
• LogD (pH = 7.4): -0.09568579
• Log P: 0.7112716
• 摩尔折射率: 101.9759 cm^3
• 极化性: 37.594482 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.41
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4