1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 505521
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(=O)n(nc1C1CNCCC1)CC(=O)N1c2c(CC1)cccc2)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)N1CCc2c1cccc2)C1CCCNC1
• InChI: InChI=1S/C19H25N5O2/c1-2-22-18(15-7-5-10-20-12-15)21-24(19(22)26)13-17(25)23-11-9-14-6-3-4-8-16(14)23/h3-4,6,8,15,20H,2,5,7,9-13H2,1H3
• InChIKey: IBRSPCHVVUKKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4-ethyl-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 11.526026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8155885
• LogD (pH = 7.4): -0.56444556
• Log P: 1.3200268
• 摩尔折射率: 98.7726 cm^3
• 极化性: 37.885685 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.18
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4