2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 437933
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: C=CCn1c(CN2CCC(CC2)Cc2nncn2C)nc2c1cccc2
• InChI: InChI=1S/C20H26N6/c1-3-10-26-18-7-5-4-6-17(18)22-20(26)14-25-11-8-16(9-12-25)13-19-23-21-15-24(19)2/h3-7,15-16H,1,8-14H2,2H3
• InChIKey: FXEUAPNWSBLXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1-(prop-2-en-1-yl)-1,3-benzodiazole
• 别名: 1-allyl-2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1747534
• LogD (pH = 7.4): 1.5134069
• Log P: 1.9551159
• 摩尔折射率: 105.7773 cm^3
• 极化性: 40.848545 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.21
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6