N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 385960
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nc2c([nH]1)cc(cc2)Cl)C(C)C
• InChI: InChI=1S/C17H20ClN5O/c1-4-23-15(8-13(22-23)10(2)3)17(24)19-9-16-20-12-6-5-11(18)7-14(12)21-16/h5-8,10H,4,9H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: YAXIAAZONQJBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.112888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.702189
• LogD (pH = 7.4): 2.8133543
• Log P: 2.815066
• 摩尔折射率: 105.0104 cm^3
• 极化性: 36.642513 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.36
• LOG S: -3.74
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5