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

• ChemBase编号: 644066
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1nccn1C)CN1CCCCCC1
• InChI: InChI=1S/C20H33N7/c1-24-14-9-21-18(24)15-27-12-7-17(8-13-27)20-23-22-19(25(20)2)16-26-10-5-3-4-6-11-26/h9,14,17H,3-8,10-13,15-16H2,1-2H3
• InChIKey: NXPQCWVPMRMEBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4582343
• LogD (pH = 7.4): 0.45621532
• Log P: 0.9400344
• 摩尔折射率: 110.6965 cm^3
• 极化性: 41.64678 Å^3
• 极化表面积: 55.01 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.47
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5