4-(3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)-4H-1,2,4-triazole

• ChemBase编号: 716635
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: n1(c2cc(c3cc(C(N4CCCC4)C)ccc3)ccc2)cnnc1
• Canonical SMILES: CC(c1cccc(c1)c1cccc(c1)n1cnnc1)N1CCCC1
• InChI: InChI=1S/C20H22N4/c1-16(23-10-2-3-11-23)17-6-4-7-18(12-17)19-8-5-9-20(13-19)24-14-21-22-15-24/h4-9,12-16H,2-3,10-11H2,1H3
• InChIKey: XZBKQMXAKZRDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)-1,2,4-triazole
• 别名: 4-[3'-(1-pyrrolidin-1-ylethyl)biphenyl-3-yl]-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25695065
• LogD (pH = 7.4): 0.77301645
• Log P: 3.1869533
• 摩尔折射率: 109.8613 cm^3
• 极化性: 39.438816 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.35
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4