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

• ChemBase编号: 599379
• 分子式: C14H17ClN4O
• 平均质量: 292.76398
• 单一同位素质量: 292.10908886
• SMILES: C(=O)(N(Cc1n[nH]c(c1)CCC)C)c1cc(ncc1)Cl
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1ccnc(c1)Cl)C
• InChI: InChI=1S/C14H17ClN4O/c1-3-4-11-8-12(18-17-11)9-19(2)14(20)10-5-6-16-13(15)7-10/h5-8H,3-4,9H2,1-2H3,(H,17,18)
• InChIKey: LDVHCHZLUXIZCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1544275
• LogD (pH = 7.4): 2.1545672
• Log P: 2.1545691
• 摩尔折射率: 80.6915 cm^3
• 极化性: 29.753532 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5