N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-ethyl-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 334101
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(c(c3)C)C)C)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C18H23N5O/c1-6-23-13(4)14(9-19-23)18(24)22(5)10-17-20-15-7-11(2)12(3)8-16(15)21-17/h7-9H,6,10H2,1-5H3,(H,20,21)
• InChIKey: BUWVYDUPAIEWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-ethyl-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-ethyl-N,5-dimethylpyrazole-4-carboxamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-ethyl-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.949156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9904672
• LogD (pH = 7.4): 2.3583345
• Log P: 2.366208
• 摩尔折射率: 106.664 cm^3
• 极化性: 36.455345 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.79
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4