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

• ChemBase编号: 690361
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CN2CCCCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CN1CCCCCC1
• InChI: InChI=1S/C20H31N7O/c1-24-18(14-26-12-8-21-16-26)22-23-20(24)17-7-6-11-27(13-17)19(28)15-25-9-4-2-3-5-10-25/h8,12,16-17H,2-7,9-11,13-15H2,1H3
• InChIKey: TYOBNBNRRZWIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0360844
• LogD (pH = 7.4): -0.7998938
• Log P: 0.19977145
• 摩尔折射率: 110.373 cm^3
• 极化性: 41.424515 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.05
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5