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

• ChemBase编号: 659665
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1(c(nn(c1=O)CCn1cncc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCn1cncc1)C1CCCNC1
• InChI: InChI=1S/C14H22N6O/c1-2-19-13(12-4-3-5-15-10-12)17-20(14(19)21)9-8-18-7-6-16-11-18/h6-7,11-12,15H,2-5,8-10H2,1H3
• InChIKey: RTINTVMTCFWYOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 30.561127 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2565541
• LogD (pH = 7.4): -1.5410393
• Log P: 0.41071394
• 摩尔折射率: 79.9257 cm^3

Provided by Chembridge

• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.48