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

• ChemBase编号: 505695
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nccnc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(c1nccnc1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C20H29N7O/c1-25-18(15-26-10-4-2-3-5-11-26)23-24-19(25)16-6-12-27(13-7-16)20(28)17-14-21-8-9-22-17/h8-9,14,16H,2-7,10-13,15H2,1H3
• InChIKey: DYDOFXYBTMDZBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7974344
• LogD (pH = 7.4): -0.21759902
• Log P: 0.06876302
• 摩尔折射率: 109.1613 cm^3
• 极化性: 40.84856 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.51
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4