1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 622129
• 分子式: C15H22ClN5
• 平均质量: 307.82168
• 单一同位素质量: 307.15637341
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: Cc1nccn1CC1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H22ClN5/c1-11-15(16)14(19-18-11)10-20-6-3-13(4-7-20)9-21-8-5-17-12(21)2/h5,8,13H,3-4,6-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: YANYUYSQMMVMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.743357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.275046
• LogD (pH = 7.4): 0.9416928
• Log P: 1.3729966
• 摩尔折射率: 86.1931 cm^3
• 极化性: 32.587948 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.86
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4