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

• ChemBase编号: 731829
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(CC)CCC
• Canonical SMILES: CCCN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)CC
• InChI: InChI=1S/C18H23N5O/c1-4-10-22(5-2)18(24)16-11-14(20-21-16)12-23-13(3)19-15-8-6-7-9-17(15)23/h6-9,11H,4-5,10,12H2,1-3H3,(H,20,21)
• InChIKey: OATDZSBVFAFZEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.49974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8217216
• LogD (pH = 7.4): 2.450003
• Log P: 2.474884
• 摩尔折射率: 95.0044 cm^3
• 极化性: 36.617912 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.47
• LOG S: -2.83
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6