1-cyclopentanecarbonyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 843334
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CCCC1)Cn1cncc1
• InChI: InChI=1S/C19H28N6O/c1-2-25-17(13-23-12-9-20-14-23)21-22-18(25)15-7-10-24(11-8-15)19(26)16-5-3-4-6-16/h9,12,14-16H,2-8,10-11,13H2,1H3
• InChIKey: GWNNWCPYTANSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopentylcarbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.357704
• LogD (pH = 7.4): 0.822463
• Log P: 0.8831722
• 摩尔折射率: 101.7048 cm^3
• 极化性: 38.058098 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5