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

• ChemBase编号: 543316
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1([nH]nc(c1)CCC)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C19H25N5O/c1-4-6-14-12-17(23-22-14)19(25)24(5-2)10-9-18-20-15-8-7-13(3)11-16(15)21-18/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: SUOQLKCSFCGNNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.23

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.766908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5228856
• LogD (pH = 7.4): 2.9510632
• Log P: 2.963038
• 摩尔折射率: 99.6534 cm^3
• 极化性: 38.460457 Å^3
• 极化表面积: 77.67 Å^2