5-amino-4-chloro-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 661244
• 分子式: C16H13ClFN5O
• 平均质量: 345.7587232
• 单一同位素质量: 345.07926596
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C16H13ClFN5O/c17-12-14(22-23-15(12)19)16(24)21-13(10-5-7-20-8-6-10)9-1-3-11(18)4-2-9/h1-8,13H,(H,21,24)(H3,19,22,23)
• InChIKey: CKANVCMEWAEEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.357941
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9294121
• LogD (pH = 7.4): 2.0295644
• Log P: 2.035749
• 摩尔折射率: 89.0619 cm^3
• 极化性: 32.903015 Å^3
• 极化表面积: 96.69 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: 3
• Log P: 1.71
• LOG S: -1.88
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4