5-amino-4-chloro-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 595487
• 分子式: C15H15ClN6O
• 平均质量: 330.7722
• 单一同位素质量: 330.09958681
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C15H15ClN6O/c16-12-13(20-21-14(12)17)15(23)19-11(8-22-7-6-18-9-22)10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,19,23)(H3,17,20,21)
• InChIKey: NDNBYQYCDQZDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-[2-(imidazol-1-yl)-1-phenylethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.373476
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.76200354
• LogD (pH = 7.4): 1.2227274
• Log P: 1.2931733
• 摩尔折射率: 88.3303 cm^3
• 极化性: 32.76197 Å^3
• 极化表面积: 101.62 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: 3
• Log P: 0.8
• LOG S: -2.29
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5