N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-fluoropyridine-4-carboxamide

• ChemBase编号: 395890
• 分子式: C17H14ClFN4O
• 平均质量: 344.7706632
• 单一同位素质量: 344.08401699
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)c1c(F)cncc1
• Canonical SMILES: Clc1cccc(c1)Cn1ncc(c1NC(=O)c1ccncc1F)C
• InChI: InChI=1S/C17H14ClFN4O/c1-11-8-21-23(10-12-3-2-4-13(18)7-12)16(11)22-17(24)14-5-6-20-9-15(14)19/h2-9H,10H2,1H3,(H,22,24)
• InChIKey: ITPILMCWKMRQFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-fluoropyridine-4-carboxamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-3-fluoropyridine-4-carboxamide
• 别名: N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3-fluoroisonicotinamide

理论计算性质

JChem

• Acid pKa: 12.016701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3491914
• LogD (pH = 7.4): 3.3492396
• Log P: 3.3492503
• 摩尔折射率: 102.2663 cm^3
• 极化性: 33.553158 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.43
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4