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

• ChemBase编号: 578338
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n(ccc2)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccn1C)CN1CCCCCC1
• InChI: InChI=1S/C21H32N6O/c1-24-11-7-8-18(24)21(28)27-14-9-17(10-15-27)20-23-22-19(25(20)2)16-26-12-5-3-4-6-13-26/h7-8,11,17H,3-6,9-10,12-16H2,1-2H3
• InChIKey: ZRGQETFTUIMTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-[(4-methyl-5-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]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): -0.5243784
• LogD (pH = 7.4): 1.0554568
• Log P: 1.3418188
• 摩尔折射率: 113.3801 cm^3
• 极化性: 42.09259 Å^3
• 极化表面积: 59.19 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: 0.79
• LOG S: -2.68
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4