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

• ChemBase编号: 833046
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)C2Nc3c(C2)cc(cc3)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)C1Cc2c(N1)ccc(c2)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-18(22-23(3)20(25)27)14-7-9-24(10-8-14)19(26)17-12-15-11-13(2)5-6-16(15)21-17/h5-6,11,14,17,21H,4,7-10,12H2,1-3H3
• InChIKey: BCMZUOJSYMHCRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.745082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8703729
• LogD (pH = 7.4): 1.8704401
• Log P: 1.870441
• 摩尔折射率: 105.4939 cm^3
• 极化性: 39.28029 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.08
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 3