dimethyl({4-methyl-5-[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 399750
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2nnc(cc2)c2ccccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1ccc(nn1)c1ccccc1)C
• InChI: InChI=1S/C21H27N7/c1-26(2)15-20-24-25-21(27(20)3)17-10-7-13-28(14-17)19-12-11-18(22-23-19)16-8-5-4-6-9-16/h4-6,8-9,11-12,17H,7,10,13-15H2,1-3H3
• InChIKey: YKTWKRFFPYVPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1192167
• LogD (pH = 7.4): 2.1607208
• Log P: 2.2193725
• 摩尔折射率: 115.291 cm^3
• 极化性: 43.38419 Å^3
• 极化表面积: 62.97 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: 1.56
• LOG S: -2.28
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5