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

• ChemBase编号: 850066
• 分子式: C15H25N7O2S
• 平均质量: 367.4697
• 单一同位素质量: 367.17904408
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(c2n(c(nn2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C15H25N7O2S/c1-19(2)9-13-17-18-15(21(13)4)12-6-5-7-22(8-12)25(23,24)14-10-20(3)11-16-14/h10-12H,5-9H2,1-4H3
• InChIKey: KJIQZXGEVPSDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(1-methylimidazol-4-ylsulfonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]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): -1.604075
• LogD (pH = 7.4): -0.61690795
• Log P: -0.56571573
• 摩尔折射率: 98.1946 cm^3
• 极化性: 37.08223 Å^3
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.95
• LOG S: -1.37
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4