2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 366696
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H28N8O/c1-15(2)23(3)13-17-20-21-22-26(17)14-18(27)25-9-7-24(8-10-25)12-16-5-4-6-19-11-16/h4-6,11,15H,7-10,12-14H2,1-3H3
• InChIKey: MHMGDSCNPAXNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
• 别名: N-methyl-N-[(1-{2-oxo-2-[4-(3-pyridinylmethyl)-1-piperazinyl]ethyl}-1H-tetrazol-5-yl)methyl]-2-propanamine

理论计算性质

JChem

• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.3546276
• LogD (pH = 7.4): -0.47802484
• Log P: -0.387029
• 摩尔折射率: 116.7777 cm^3
• 极化性: 39.72952 Å^3

Provided by Chembridge

• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 0
• Log P: 0.53
• LOG S: 1.28