N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 698185
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• InChI: InChI=1S/C16H19N5O2/c1-3-4-10-7-14(21-20-10)16(22)17-9-15-18-12-6-5-11(23-2)8-13(12)19-15/h5-8H,3-4,9H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: FJBVIKOBMLFXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.78062
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2585016
• LogD (pH = 7.4): 1.4690986
• Log P: 1.4744484
• 摩尔折射率: 86.7307 cm^3
• 极化性: 33.68666 Å^3
• 极化表面积: 95.69 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: 4
• 质子供体: 3
• Log P: 1.75
• LOG S: -2.98
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 6