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

• ChemBase编号: 609240
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CSC(C)C)CCC1)C
• Canonical SMILES: CC(SCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C17H26N6OS/c1-13(2)25-11-16(24)23-7-4-5-14(9-23)17-20-19-15(21(17)3)10-22-8-6-18-12-22/h6,8,12-14H,4-5,7,9-11H2,1-3H3
• InChIKey: VXZDXOFQXSPXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(isopropylsulfanyl)ethanone
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(isopropylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3327312
• LogD (pH = 7.4): 0.13203044
• Log P: 0.19273984
• 摩尔折射率: 101.947 cm^3
• 极化性: 38.175602 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.64
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6