3-(1-{2-[(2,6-dimethylphenyl)amino]propanoyl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 631511
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(Nc2c(cccc2C)C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C(Nc1c(C)cccc1C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-25-18(22-23-20(25)27)16-9-11-24(12-10-16)19(26)15(4)21-17-13(2)7-6-8-14(17)3/h6-8,15-16,21H,5,9-12H2,1-4H3,(H,23,27)
• InChIKey: DIJYMJXZPDWSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(2,6-dimethylphenyl)amino]propanoyl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{2-[(2,6-dimethylphenyl)amino]propanoyl}piperidin-4-yl)-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-(1-{2-[(2,6-dimethylphenyl)amino]propanoyl}piperidin-4-yl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4769223
• LogD (pH = 7.4): 2.4767916
• Log P: 2.4771059
• 摩尔折射率: 107.0774 cm^3
• 极化性: 39.930714 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.07
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5