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

• ChemBase编号: 833884
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CCc1c[nH]c2c1cccc2)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCc1c[nH]c2c1cccc2)C1CCNCC1
• InChI: InChI=1S/C19H25N5O/c1-2-23-18(14-7-10-20-11-8-14)22-24(19(23)25)12-9-15-13-21-17-6-4-3-5-16(15)17/h3-6,13-14,20-21H,2,7-12H2,1H3
• InChIKey: GUWIDEYRRVDFAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.154482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.76236546
• LogD (pH = 7.4): -0.10896699
• Log P: 2.459776
• 摩尔折射率: 98.5933 cm^3
• 极化性: 38.93501 Å^3
• 极化表面积: 63.73 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: 2.03
• LOG S: -3.41
• 极化表面积: 67.64 Å^2
• 可自由旋转的化学键: 5