2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 783830
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H30N8O/c1-15(2)23(3)13-17-20-21-22-26(17)14-18(27)24-10-5-16(6-11-24)7-12-25-9-4-8-19-25/h4,8-9,15-16H,5-7,10-14H2,1-3H3
• InChIKey: AQBLSUSPTBOIRT-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-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: N-methyl-N-{[1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1H-tetrazol-5-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.73111904
• LogD (pH = 7.4): 0.27065268
• Log P: 0.32400894
• 摩尔折射率: 128.1923 cm^3
• 极化性: 39.530273 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.55
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 8