1-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]azetidin-3-yl}piperidine

• ChemBase编号: 599090
• 分子式: C13H21ClN4
• 平均质量: 268.78564
• 单一同位素质量: 268.14547437
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(N2CCCCC2)C1
• Canonical SMILES: Clc1c(C)n[nH]c1CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C13H21ClN4/c1-10-13(14)12(16-15-10)9-17-7-11(8-17)18-5-3-2-4-6-18/h11H,2-9H2,1H3,(H,15,16)
• InChIKey: LAKMTYLSDASVDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1897304
• LogD (pH = 7.4): 0.5713805
• Log P: 1.6314954
• 摩尔折射率: 75.4242 cm^3
• 极化性: 28.969038 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.31
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3