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

• ChemBase编号: 395593
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n[nH]cc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C19H29N7O/c1-24-17(14-25-10-4-2-3-5-11-25)22-23-18(24)15-7-12-26(13-8-15)19(27)16-6-9-20-21-16/h6,9,15H,2-5,7-8,10-14H2,1H3,(H,20,21)
• InChIKey: ZGGKDTIZJFYGQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.322948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0579122
• LogD (pH = 7.4): 0.5214162
• Log P: 0.80829185
• 摩尔折射率: 107.1625 cm^3
• 极化性: 39.45549 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.27
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4