({5-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 823099
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C18H29N7O/c1-6-25-13(2)11-15(21-25)18(26)24-9-7-14(8-10-24)17-20-19-16(23(17)5)12-22(3)4/h11,14H,6-10,12H2,1-5H3
• InChIKey: GHTGDJHWRDYRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8454941
• LogD (pH = 7.4): 0.14206305
• Log P: 0.19340241
• 摩尔折射率: 115.5338 cm^3
• 极化性: 38.183952 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: -0.92
• LOG S: -2.35
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5