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

• ChemBase编号: 507866
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c1-2-24-15(20-22-18(24)26)11-12-7-9-23(10-8-12)17(25)16-13-5-3-4-6-14(13)19-21-16/h3-6,12H,2,7-11H2,1H3,(H,19,21)(H,22,26)
• InChIKey: XGDUUXSOGFSSNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.028579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4858214
• LogD (pH = 7.4): 1.4848549
• Log P: 1.4858339
• 摩尔折射率: 97.6971 cm^3
• 极化性: 37.524776 Å^3

Provided by Chembridge

• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.36