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

• ChemBase编号: 606367
• 分子式: C17H25ClN6
• 平均质量: 348.8736
• 单一同位素质量: 348.18292251
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(Cc2nn(cc2Cl)C)CC1
• Canonical SMILES: Cn1cc(c(n1)CN1CCC(CC1)n1nnc(c1)C1CCCC1)Cl
• InChI: InChI=1S/C17H25ClN6/c1-22-10-15(18)17(20-22)11-23-8-6-14(7-9-23)24-12-16(19-21-24)13-4-2-3-5-13/h10,12-14H,2-9,11H2,1H3
• InChIKey: MUOGWQAYEZJHGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6930676
• LogD (pH = 7.4): 2.6393406
• Log P: 2.6851897
• 摩尔折射率: 117.7608 cm^3
• 极化性: 36.51113 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: 2.19
• LOG S: -2.61
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4