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

• ChemBase编号: 838302
• 分子式: C17H28N8O2
• 平均质量: 376.45662
• 单一同位素质量: 376.23352218
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2cc([nH]n2)N)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C17H28N8O2/c1-4-24-15(21-25(17(24)27)9-8-22(2)3)12-6-5-7-23(11-12)16(26)13-10-14(18)20-19-13/h10,12H,4-9,11H2,1-3H3,(H3,18,19,20)
• InChIKey: DKCAXZOWJDPIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-amino-1H-pyrazole-3-carbonyl)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-(5-amino-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-amino-1H-pyrazol-3-yl)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

• Acid pKa: 10.665815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5712013
• LogD (pH = 7.4): -0.80304915
• Log P: -0.06305238
• 摩尔折射率: 103.5098 cm^3
• 极化性: 38.270428 Å^3
• 极化表面积: 114.16 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: 2
• Log P: -2.98
• LOG S: -0.71
• 极化表面积: 118.07 Å^2
• 可自由旋转的化学键: 6