4-ethyl-1-methyl-3-(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 843700
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c3c([nH]n2)CCN(C3)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C18H27N7O2/c1-4-25-16(21-23(3)18(25)27)12-6-5-8-24(10-12)17(26)15-13-11-22(2)9-7-14(13)19-20-15/h12H,4-11H2,1-3H3,(H,19,20)
• InChIKey: AEVJJLYEORYTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.9040365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2447343
• LogD (pH = 7.4): 0.16302566
• Log P: 0.33052298
• 摩尔折射率: 103.3772 cm^3
• 极化性: 38.152576 Å^3
• 极化表面积: 88.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.98
• LOG S: -0.69
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 3