4-ethyl-3-{1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 640206
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(C(=O)N3CCCC3)cnc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N7O2/c1-2-25-16(21-22-18(25)27)13-6-5-9-24(12-13)15-11-19-10-14(20-15)17(26)23-7-3-4-8-23/h10-11,13H,2-9,12H2,1H3,(H,22,27)
• InChIKey: PACVNAKWKLYARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.507144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8030273
• LogD (pH = 7.4): 0.8027183
• Log P: 0.803032
• 摩尔折射率: 100.9222 cm^3
• 极化性: 37.419373 Å^3
• 极化表面积: 94.03 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: 1
• Log P: -0.99
• LOG S: -2.37
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4