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

• ChemBase编号: 526358
• 分子式: C14H23ClN4
• 平均质量: 282.81222
• 单一同位素质量: 282.16112444
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(N2CCCCC2)CC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C14H23ClN4/c1-11-14(15)13(17-16-11)10-18-8-5-12(9-18)19-6-3-2-4-7-19/h12H,2-10H2,1H3,(H,16,17)
• InChIKey: ROACVFQSNFGEJH-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]pyrrolidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}piperidine
• 别名: 1-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}piperidine

理论计算性质

JChem

• Acid pKa: 13.743355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6736126
• LogD (pH = 7.4): -0.30956262
• Log P: 1.691455
• 摩尔折射率: 80.2896 cm^3
• 极化性: 30.80833 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: 1.81
• LOG S: -1.8
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3