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

• ChemBase编号: 635402
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cc2nc(sc2)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C17H26N6OS/c1-12-18-14(11-25-12)8-16(24)23-7-5-6-13(9-23)17-20-19-15(22(17)4)10-21(2)3/h11,13H,5-10H2,1-4H3
• InChIKey: SLKCWXCNFYWJTJ-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-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]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): -0.9119074
• LogD (pH = 7.4): 0.07589931
• Log P: 0.12710343
• 摩尔折射率: 100.2786 cm^3
• 极化性: 37.606934 Å^3
• 极化表面积: 67.15 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: 0.27
• LOG S: -3.38
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5