1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 606976
• 分子式: C12H19ClN4O
• 平均质量: 270.75846
• 单一同位素质量: 270.12473893
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C12H19ClN4O/c1-8-11(13)10(16-15-8)7-17-5-3-4-9(6-17)12(18)14-2/h9H,3-7H2,1-2H3,(H,14,18)(H,15,16)
• InChIKey: YAIDVOWEYOTWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.711403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1487714
• LogD (pH = 7.4): 0.3205662
• Log P: 0.5199941
• 摩尔折射率: 72.5087 cm^3
• 极化性: 27.574287 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.58
• LOG S: -1.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3