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

• ChemBase编号: 693507
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCSC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H26N6OS/c1-26-12-7-17(25)22-10-5-14(6-11-22)18-21-20-16(24(18)15-3-4-15)13-23-9-2-8-19-23/h2,8-9,14-15H,3-7,10-13H2,1H3
• InChIKey: KFCBSRWDIRCYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-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-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 4-[4-cyclopropyl-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): 0.7035205
• LogD (pH = 7.4): 0.7037891
• Log P: 0.7037926
• 摩尔折射率: 115.6993 cm^3
• 极化性: 39.279854 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: 0.57
• LOG S: -2.42
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7