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

• ChemBase编号: 779585
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2C
• InChI: InChI=1S/C20H25N5O2/c1-4-25-18(21-22-20(25)27)14-8-10-24(11-9-14)19(26)17-12-15-13(2)6-5-7-16(15)23(17)3/h5-7,12,14H,4,8-11H2,1-3H3,(H,22,27)
• InChIKey: NWUMEPPSEJSIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,4-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-(1,4-dimethylindole-2-carbonyl)piperidin-4-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(1,4-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

• 极化表面积: 69.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.509678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3441768
• LogD (pH = 7.4): 2.343869
• Log P: 2.3441808
• 摩尔折射率: 104.3808 cm^3
• 极化性: 40.08169 Å^3

Provided by Chembridge

• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.83