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

• ChemBase编号: 749915
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: S(=O)(=O)(c1c(onc1)C)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)S(=O)(=O)c1cnoc1C)C
• InChI: InChI=1S/C15H24N6O3S/c1-11-13(9-16-24-11)25(22,23)21-7-5-12(6-8-21)15-18-17-14(20(15)4)10-19(2)3/h9,12H,5-8,10H2,1-4H3
• InChIKey: QLQHBOJPIKOHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(5-methyl-1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(5-methylisoxazol-4-yl)sulfonyl]piperidin-4-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): -1.8960718
• LogD (pH = 7.4): -0.9085192
• Log P: -0.85718006
• 摩尔折射率: 96.7753 cm^3
• 极化性: 36.28984 Å^3
• 极化表面积: 97.36 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: 7
• 质子供体: 0
• Log P: -0.26
• LOG S: -1.97
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4