1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 689613
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CSc2ncccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CSc1ccccn1)C
• InChI: InChI=1S/C18H26N6OS/c1-22(2)12-15-20-21-18(23(15)3)14-7-6-10-24(11-14)17(25)13-26-16-8-4-5-9-19-16/h4-5,8-9,14H,6-7,10-13H2,1-3H3
• InChIKey: MIFFMMVMFOXMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(pyridin-2-ylthio)acetyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• Acid pKa: 18.784576
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5472018
• LogD (pH = 7.4): 0.442076
• Log P: 0.49329895
• 摩尔折射率: 106.8416 cm^3
• 极化性: 40.20743 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.67
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6