1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 483589
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1cnn(c1)CCN1CCN(Cc2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: c1cc(CN2CCN(CC2)CCn2ncnc2)cc(c1)Cn1cccn1
• InChI: InChI=1S/C19H25N7/c1-3-18(13-19(4-1)15-25-6-2-5-21-25)14-24-9-7-23(8-10-24)11-12-26-17-20-16-22-26/h1-6,13,16-17H,7-12,14-15H2
• InChIKey: YIWLOKQEVCFPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[3-(1H-pyrazol-1-ylmethyl)benzyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0680482
• LogD (pH = 7.4): 0.7023307
• Log P: 1.4571567
• 摩尔折射率: 126.3333 cm^3
• 极化性: 39.141197 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -1.82
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7