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

• ChemBase编号: 817480
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2c(ncs2)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1scnc1C)Cn1cccn1
• InChI: InChI=1S/C17H21N7OS/c1-12-15(26-11-18-12)17(25)23-7-3-5-13(9-23)16-21-20-14(22(16)2)10-24-8-4-6-19-24/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3
• InChIKey: FOKBPMLJHPSJAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11247118
• LogD (pH = 7.4): 0.11276524
• Log P: 0.112768985
• 摩尔折射率: 111.5074 cm^3
• 极化性: 36.73314 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.51
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4