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

• ChemBase编号: 351337
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c(nn(c1C)CC)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C18H23N5O2/c1-6-23-12(3)16(11(2)20-23)17(24)19-10-13-7-8-14-15(9-13)22(5)18(25)21(14)4/h7-9H,6,10H2,1-5H3,(H,19,24)
• InChIKey: IYAYNKIWGFWJAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.801427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1493368
• LogD (pH = 7.4): 1.1497911
• Log P: 1.1497971
• 摩尔折射率: 108.2075 cm^3
• 极化性: 35.670734 Å^3
• 极化表面积: 70.47 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: 2.01
• LOG S: -3.41
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 4