1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 739925
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCSC)CC1)CC)Cn1nccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C17H26N6OS/c1-3-23-15(13-22-9-4-8-18-22)19-20-17(23)14-5-10-21(11-6-14)16(24)7-12-25-2/h4,8-9,14H,3,5-7,10-13H2,1-2H3
• InChIKey: HINLHZSMCVDDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59475446
• LogD (pH = 7.4): 0.59503245
• Log P: 0.595036
• 摩尔折射率: 113.2367 cm^3
• 极化性: 38.16465 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.81
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7