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

• ChemBase编号: 575907
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)C)CC)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C19H25N5O/c1-4-11-24-17(8-10-20-24)19(25)23(5-2)12-9-18-21-15-7-6-14(3)13-16(15)22-18/h6-8,10,13H,4-5,9,11-12H2,1-3H3,(H,21,22)
• InChIKey: XNVOPEGDJKJSIW-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]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-propylpyrazole-3-carboxamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2495482
• LogD (pH = 7.4): 2.6794038
• Log P: 2.6895697
• 摩尔折射率: 110.3226 cm^3
• 极化性: 38.460148 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.91
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7