1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 521775
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cn1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-24-19(13-26-8-2-7-21-26)22-23-20(24)16-5-9-25(10-6-16)12-15-3-4-17-18(11-15)28-14-27-17/h2-4,7-8,11,16H,5-6,9-10,12-14H2,1H3
• InChIKey: ZZDRZRNRVGHCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2491686
• LogD (pH = 7.4): 0.52276796
• Log P: 1.300897
• 摩尔折射率: 117.5152 cm^3
• 极化性: 40.027466 Å^3
• 极化表面积: 70.23 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: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.35
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5