N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 745997
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)CN1N=C(CC1)C)C
• Canonical SMILES: O=C(N(CCc1nc2c([nH]1)cccc2C)C)CN1CCC(=N1)C
• InChI: InChI=1S/C17H23N5O/c1-12-5-4-6-14-17(12)19-15(18-14)8-9-21(3)16(23)11-22-10-7-13(2)20-22/h4-6H,7-11H2,1-3H3,(H,18,19)
• InChIKey: MFWSNRYSWCNHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.314869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4912549
• LogD (pH = 7.4): 0.8711641
• Log P: 0.87930226
• 摩尔折射率: 89.7765 cm^3
• 极化性: 35.617844 Å^3
• 极化表面积: 64.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.62
• 极化表面积: 64.59 Å^2
• 可自由旋转的化学键: 5