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

• ChemBase编号: 346021
• 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)Cn2nncc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)Cn1ccnn1
• InChI: InChI=1S/C19H30N8O/c1-24-17(14-25-9-4-2-3-5-10-25)21-22-19(24)16-6-11-26(12-7-16)18(28)15-27-13-8-20-23-27/h8,13,16H,2-7,9-12,14-15H2,1H3
• InChIKey: SECJSNFTHHOKSQ-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-(1H-1,2,3-triazol-1-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-(1,2,3-triazol-1-yl)ethanone
• 别名: 1-({4-methyl-5-[1-(1H-1,2,3-triazol-1-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): -1.880562
• LogD (pH = 7.4): -0.30071998
• Log P: -0.014357838
• 摩尔折射率: 119.9359 cm^3
• 极化性: 40.637527 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: 0.99
• LOG S: -2.86
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5