4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidine

• ChemBase编号: 864290
• 分子式: C18H26N8S
• 平均质量: 386.51764
• 单一同位素质量: 386.20011387
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(cs2)C(C)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1scc(n1)C(C)C)Cn1cncn1
• InChI: InChI=1S/C18H26N8S/c1-13(2)15-10-27-17(21-15)9-25-6-4-14(5-7-25)18-23-22-16(24(18)3)8-26-12-19-11-20-26/h10-14H,4-9H2,1-3H3
• InChIKey: WAULWJUENUJDEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidine
• IUPAC传统名: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

Provided by Chembridge

• Log P: 1.66
• LOG S: -2.43
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 119.2507 cm^3
• 极化性: 39.92366 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7125875
• LogD (pH = 7.4): 0.8387883
• Log P: 1.0979954