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

• ChemBase编号: 431402
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(ncs2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1scnc1C)Cn1cccn1
• InChI: InChI=1S/C17H23N7S/c1-13-15(25-12-18-13)10-23-8-4-14(5-9-23)17-21-20-16(22(17)2)11-24-7-3-6-19-24/h3,6-7,12,14H,4-5,8-11H2,1-2H3
• InChIKey: KINJBRULYBQNQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1325207
• LogD (pH = 7.4): -0.36127418
• Log P: 0.60026586
• 摩尔折射率: 111.3323 cm^3
• 极化性: 37.10976 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.17
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5