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

• ChemBase编号: 775219
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(n(c(nn1)C1CCN(Cc2sccc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: c1cnn(c1)Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H24N6S/c1-3-17(26-12-1)13-23-10-6-15(7-11-23)19-22-21-18(25(19)16-4-5-16)14-24-9-2-8-20-24/h1-3,8-9,12,15-16H,4-7,10-11,13-14H2
• InChIKey: YYDZAURWDHKNBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9788525
• LogD (pH = 7.4): 0.72302413
• Log P: 2.0561094
• 摩尔折射率: 115.8494 cm^3
• 极化性: 39.163513 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.08
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6