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

• ChemBase编号: 776950
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCCC1)Cn1cccn1
• InChI: InChI=1S/C17H26N6/c1-21-16(13-23-10-4-9-18-23)19-20-17(21)14-7-11-22(12-8-14)15-5-2-3-6-15/h4,9-10,14-15H,2-3,5-8,11-13H2,1H3
• InChIKey: FAQNAYVANMEHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0719001
• LogD (pH = 7.4): -0.7689873
• Log P: 1.3078922
• 摩尔折射率: 103.5489 cm^3
• 极化性: 34.594326 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.04
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4