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

• ChemBase编号: 715892
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2[nH]nc(c2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H29N7O2/c1-5-24-16(21-25(18(24)27)10-9-22(3)4)14-7-6-8-23(12-14)17(26)15-11-13(2)19-20-15/h11,14H,5-10,12H2,1-4H3,(H,19,20)
• InChIKey: LXTGUTUVTONNQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.854073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1661093
• LogD (pH = 7.4): -0.3991174
• Log P: 0.23944488
• 摩尔折射率: 104.3971 cm^3
• 极化性: 38.870056 Å^3
• 极化表面积: 88.14 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: -2.22
• LOG S: -1.35
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 6