1-[2-(dimethylamino)ethyl]-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 707651
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(c2nc(cnc2C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H31N7O/c1-6-25-18(22-26(19(25)27)11-10-23(4)5)16-8-7-9-24(13-16)17-15(3)20-12-14(2)21-17/h12,16H,6-11,13H2,1-5H3
• InChIKey: RTCZBFJAETXZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-4-ethyl-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2902237
• LogD (pH = 7.4): 0.4786693
• Log P: 1.2184527
• 摩尔折射率: 106.9802 cm^3
• 极化性: 40.298912 Å^3
• 极化表面积: 68.17 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: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.37
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6