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

• ChemBase编号: 749588
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C18H22N6O2/c1-3-24-16(21-22-18(24)26)12-6-8-23(9-7-12)17(25)15-13-10-11(2)4-5-14(13)19-20-15/h4-5,10,12H,3,6-9H2,1-2H3,(H,19,20)(H,22,26)
• InChIKey: SFPCGCGZWZCNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.810644
• LogD (pH = 7.4): 1.809908
• Log P: 1.8106538
• 摩尔折射率: 98.1632 cm^3
• 极化性: 37.44748 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.51
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 3