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

• ChemBase编号: 581384
• 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)CN1CCC(Cn2nccc2)CC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C14H20ClN5/c1-11-14(15)13(18-17-11)10-19-7-3-12(4-8-19)9-20-6-2-5-16-20/h2,5-6,12H,3-4,7-10H2,1H3,(H,17,18)
• InChIKey: CGYVEHKBPCDDHD-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-(1H-pyrazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(pyrazol-1-ylmethyl)piperidine
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-1-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.743356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.014508803
• LogD (pH = 7.4): 1.412056
• Log P: 1.5725858
• 摩尔折射率: 92.8043 cm^3
• 极化性: 30.821104 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: 1.97
• LOG S: -2.02
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4