1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 834209
• 分子式: C18H27N7O3
• 平均质量: 389.45208
• 单一同位素质量: 389.21753776
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2ncc(nc2)O)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C18H27N7O3/c1-4-24-16(21-25(18(24)28)9-8-22(2)3)13-6-5-7-23(12-13)17(27)14-10-20-15(26)11-19-14/h10-11,13H,4-9,12H2,1-3H3,(H,20,26)
• InChIKey: VRSYQWSLYDATBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-{1-[(5-hydroxypyrazin-2-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.705424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2793517
• LogD (pH = 7.4): -0.5130803
• Log P: 0.10390249
• 摩尔折射率: 103.8493 cm^3
• 极化性: 39.156235 Å^3
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -2.49
• LOG S: -1.22
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 6