3-[({5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 726924
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: N1(C(=O)c2cnc(NCc3[nH]c(=O)[nH]n3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H27N7O2/c1-4-14-11-24(7-8-25(14)12(2)3)17(26)13-5-6-15(19-9-13)20-10-16-21-18(27)23-22-16/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3,(H,19,20)(H2,21,22,23,27)
• InChIKey: CUYZLFPOPZVEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({[5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)pyridin-2-yl]amino}methyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[({5-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]pyridin-2-yl}amino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.535961
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5766046
• LogD (pH = 7.4): 0.1527537
• Log P: 0.43283793
• 摩尔折射率: 104.047 cm^3
• 极化性: 38.684963 Å^3
• 极化表面积: 101.96 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: 3
• Log P: -0.2
• LOG S: -3.06
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 6