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

• ChemBase编号: 724031
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H26N6O/c1-3-24-18(21-22-19(24)26)12-15-7-10-23(11-8-15)13-16-17-6-4-5-9-25(17)14(2)20-16/h4-6,9,15H,3,7-8,10-13H2,1-2H3,(H,22,26)
• InChIKey: YBHDEVHUYMYETM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.519922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.210962
• LogD (pH = 7.4): 0.19531539
• Log P: 1.0630225
• 摩尔折射率: 101.9221 cm^3
• 极化性: 39.114597 Å^3
• 极化表面积: 65.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.25
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 5