4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 510741
• 分子式: C17H28N6S
• 平均质量: 348.50942
• 单一同位素质量: 348.20961593
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2n(ccn2)CCC)CC1)C
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C17H28N6S/c1-4-8-23-11-7-18-16(23)13-22-9-5-14(6-10-22)12-15-19-20-17(24-3)21(15)2/h7,11,14H,4-6,8-10,12-13H2,1-3H3
• InChIKey: CVLDKERWZBFWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-[(1-propylimidazol-2-yl)methyl]piperidine
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33539382
• LogD (pH = 7.4): 1.7687432
• Log P: 2.0109353
• 摩尔折射率: 102.1637 cm^3
• 极化性: 38.396564 Å^3
• 极化表面积: 51.77 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: 1.24
• LOG S: -1.79
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7