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

• ChemBase编号: 648991
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H25N5O2/c1-4-25-18(22-23-20(25)27)14-7-9-24(10-8-14)19(26)17-13(3)15-11-12(2)5-6-16(15)21-17/h5-6,11,14,21H,4,7-10H2,1-3H3,(H,23,27)
• InChIKey: WHKOACNGVDXXDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.633614
• Log P: 2.6339262
• 摩尔折射率: 104.5253 cm^3
• 极化性: 40.084827 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.509428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.633922

Provided by Chembridge

• Log P: -0.06
• LOG S: -3.14
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2