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

• ChemBase编号: 705617
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)C2(CC2)N)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)C1(N)CC1
• InChI: InChI=1S/C17H30N6O2/c1-4-22-14(19-23(16(22)25)11-10-20(2)3)13-6-5-9-21(12-13)15(24)17(18)7-8-17/h13H,4-12,18H2,1-3H3
• InChIKey: PUUJJJMUWSFHSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.186597
• LogD (pH = 7.4): -1.7582139
• Log P: -0.09804434
• 摩尔折射率: 96.1809 cm^3
• 极化性: 37.214695 Å^3
• 极化表面积: 85.48 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: 1
• Log P: -2.18
• LOG S: -1.2
• 极化表面积: 89.39 Å^2
• 可自由旋转的化学键: 6