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

• ChemBase编号: 596805
• 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(cc1)CN1CCC(CC1)C)C2)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C19H27N5O2/c1-13-6-8-22(9-7-13)11-16-4-5-17(26-16)19(25)23-10-14(2)24-15(3)20-21-18(24)12-23/h4-5,13-14H,6-12H2,1-3H3
• InChIKey: LXBXFIDVOFAYNA-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}furan-2-yl)methyl]-4-methylpiperidine
• IUPAC传统名: 1-[(5-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}furan-2-yl)methyl]-4-methylpiperidine
• 别名: 3,5-dimethyl-7-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-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): -1.7844275
• LogD (pH = 7.4): -0.025261894
• Log P: 0.64077675
• 摩尔折射率: 101.3293 cm^3
• 极化性: 37.66981 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.47
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3