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

• ChemBase编号: 495653
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2noc(c2)CC(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2noc(c2)CC(C)C)nn(c1=O)C
• InChI: InChI=1S/C19H29N5O3/c1-5-24-17(20-22(4)19(24)26)11-14-6-8-23(9-7-14)18(25)16-12-15(27-21-16)10-13(2)3/h12-14H,5-11H2,1-4H3
• InChIKey: APNFWUVGRUSNPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.204665
• LogD (pH = 7.4): 2.204665
• Log P: 2.204665
• 摩尔折射率: 102.844 cm^3
• 极化性: 38.382133 Å^3
• 极化表面积: 82.25 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: 0
• Log P: 1.56
• LOG S: -3.27
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 6