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

• ChemBase编号: 839692
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]ccc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccc[nH]1)CN1CCCCCC1
• InChI: InChI=1S/C20H30N6O/c1-24-18(15-25-11-4-2-3-5-12-25)22-23-19(24)16-8-13-26(14-9-16)20(27)17-7-6-10-21-17/h6-7,10,16,21H,2-5,8-9,11-15H2,1H3
• InChIKey: LETNIMVKHUFKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(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-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-({4-methyl-5-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

理论计算性质

JChem

• Acid pKa: 13.760786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74805444
• LogD (pH = 7.4): 0.83178055
• Log P: 1.1181427
• 摩尔折射率: 108.4834 cm^3
• 极化性: 40.33361 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 0.33
• LOG S: -3.49
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4