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

• ChemBase编号: 715119
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: n1(c(nnc1C1CCN(Cc2nccs2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nccs1)Cn1ccnc1C
• InChI: InChI=1S/C18H25N7S/c1-3-25-16(12-24-10-6-19-14(24)2)21-22-18(25)15-4-8-23(9-5-15)13-17-20-7-11-26-17/h6-7,10-11,15H,3-5,8-9,12-13H2,1-2H3
• InChIKey: NQYJBMDZVHTZBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0728319
• LogD (pH = 7.4): 0.15790555
• Log P: 0.5668414
• 摩尔折射率: 104.4211 cm^3
• 极化性: 38.958652 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.26
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6