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

• ChemBase编号: 843134
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2oc(cc2)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C21H33N5O/c1-17-7-8-19(27-17)15-26-13-9-18(10-14-26)21-23-22-20(24(21)2)16-25-11-5-3-4-6-12-25/h7-8,18H,3-6,9-16H2,1-2H3
• InChIKey: SCCALHVSZRBDEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.643824
• LogD (pH = 7.4): 0.7307466
• Log P: 2.0214698
• 摩尔折射率: 111.0586 cm^3
• 极化性: 41.700027 Å^3
• 极化表面积: 50.33 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: 3.1
• LOG S: -3.55
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5