1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4H-1,2,4-triazol-4-yl)ethan-1-one

• ChemBase编号: 500936
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2cnnc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)Cn1cnnc1
• InChI: InChI=1S/C19H30N8O/c1-24-17(12-25-8-4-2-3-5-9-25)22-23-19(24)16-6-10-27(11-7-16)18(28)13-26-14-20-21-15-26/h14-16H,2-13H2,1H3
• InChIKey: UBDNRCLEBFEJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4H-1,2,4-triazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1,2,4-triazol-4-yl)ethanone
• 别名: 1-({4-methyl-5-[1-(4H-1,2,4-triazol-4-ylacetyl)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): -2.783024
• LogD (pH = 7.4): -1.2029527
• Log P: -0.91658765
• 摩尔折射率: 110.7432 cm^3
• 极化性: 40.641327 Å^3
• 极化表面积: 84.97 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: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.46
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5