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

• ChemBase编号: 332931
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nc(sc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H21N7OS/c1-12-19-14(11-26-12)17(25)23-8-4-13(5-9-23)16-21-20-15(22(16)2)10-24-7-3-6-18-24/h3,6-7,11,13H,4-5,8-10H2,1-2H3
• InChIKey: SALMZUGXIRVYHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20167404
• LogD (pH = 7.4): 0.2019633
• Log P: 0.201967
• 摩尔折射率: 111.3545 cm^3
• 极化性: 36.730984 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: -0.67
• LOG S: -2.65
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4