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

• ChemBase编号: 465629
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2c(ncs2)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1scnc1C)C
• InChI: InChI=1S/C16H24N6OS/c1-11-14(24-10-17-11)16(23)22-7-5-6-12(8-22)15-19-18-13(21(15)4)9-20(2)3/h10,12H,5-9H2,1-4H3
• InChIKey: SKIRMIVVDJBOPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1358348
• LogD (pH = 7.4): -0.14935458
• Log P: -0.09816742
• 摩尔折射率: 96.5341 cm^3
• 极化性: 35.581856 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.26
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4