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

• ChemBase编号: 555780
• 分子式: C14H20ClN5
• 平均质量: 293.7951
• 单一同位素质量: 293.14072335
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C14H20ClN5/c1-11-14(15)13(18-17-11)9-19-5-2-3-12(7-19)8-20-6-4-16-10-20/h4,6,10,12H,2-3,5,7-9H2,1H3,(H,17,18)
• InChIKey: NUTKXNZHKWHDCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73675257
• LogD (pH = 7.4): 0.97905093
• Log P: 1.2914885
• 摩尔折射率: 81.6536 cm^3
• 极化性: 30.82687 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: 1.55
• LOG S: -1.66
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4