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

• ChemBase编号: 543518
• 分子式: C18H29N9O
• 平均质量: 387.48256
• 单一同位素质量: 387.24950659
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nnnc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)Cn1cnnn1
• InChI: InChI=1S/C18H29N9O/c1-24-16(12-25-8-4-2-3-5-9-25)20-21-18(24)15-6-10-26(11-7-15)17(28)13-27-14-19-22-23-27/h14-15H,2-13H2,1H3
• InChIKey: PIZSKCNPWJQSIE-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-1,2,3,4-tetrazol-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-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-({4-methyl-5-[1-(1H-tetrazol-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.5480735
• LogD (pH = 7.4): -0.9682382
• Log P: -0.6818762
• 摩尔折射率: 120.1521 cm^3
• 极化性: 39.79953 Å^3
• 极化表面积: 97.86 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: 7
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.7
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 5