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

• ChemBase编号: 602321
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c(=N)n(c2c1cccc2)CC)CC(=O)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: CCn1c(=N)n(c2c1cccc2)CC(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C18H24N6O/c1-5-23-15-8-6-7-9-16(15)24(18(23)19)12-17(25)21(3)11-14-10-20-22(4)13(14)2/h6-10,19H,5,11-12H2,1-4H3
• InChIKey: ZZXUZTMGHJNXNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.280543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2727842
• LogD (pH = 7.4): -0.025975283
• Log P: 1.0283649
• 摩尔折射率: 122.0509 cm^3
• 极化性: 36.621902 Å^3
• 极化表面积: 68.46 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: 3
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.0
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5