2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 769178
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(Cc2ncnn2CC)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H24N6/c1-3-24-17(19-13-20-24)12-23-10-8-14(9-11-23)18-21-15-6-4-5-7-16(15)22(18)2/h4-7,13-14H,3,8-12H2,1-2H3
• InChIKey: HFANAEUARBDICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13524055
• LogD (pH = 7.4): 1.8302536
• Log P: 1.9886585
• 摩尔折射率: 106.7979 cm^3
• 极化性: 37.30287 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.63
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4