2-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-2-yl}pyridine

• ChemBase编号: 602358
• 分子式: C15H19ClN4
• 平均质量: 290.79116
• 单一同位素质量: 290.12982431
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C15H19ClN4/c1-11-15(16)13(19-18-11)10-20-9-5-3-7-14(20)12-6-2-4-8-17-12/h2,4,6,8,14H,3,5,7,9-10H2,1H3,(H,18,19)
• InChIKey: QWAWKSRTBXUXMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.742901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0583909
• LogD (pH = 7.4): 2.514411
• Log P: 2.5248375
• 摩尔折射率: 81.3827 cm^3
• 极化性: 31.335722 Å^3
• 极化表面积: 44.81 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: 2.2
• LOG S: -0.89
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3