N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 315028
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H20ClN5O/c1-3-8-23-11(2)13(10-20-23)17(24)19-7-6-16-21-14-5-4-12(18)9-15(14)22-16/h4-5,9-10H,3,6-8H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: YIZBUYJUYKOXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.700807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3270764
• LogD (pH = 7.4): 2.4769247
• Log P: 2.479269
• 摩尔折射率: 105.7131 cm^3
• 极化性: 36.644882 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.15
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6