methyl 1-(cyclopropylmethyl)-3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 656784
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)OC)Cc1nn(cc1)CC
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(Cc1ccn(n1)CC)c(=O)n2CC1CC1
• InChI: InChI=1S/C19H22N4O3/c1-3-21-9-8-15(20-21)12-23-17-10-14(18(24)26-2)6-7-16(17)22(19(23)25)11-13-4-5-13/h6-10,13H,3-5,11-12H2,1-2H3
• InChIKey: JMPRJQLOVWRUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(cyclopropylmethyl)-3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(cyclopropylmethyl)-3-[(1-ethylpyrazol-3-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(cyclopropylmethyl)-3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6100366
• LogD (pH = 7.4): 2.610075
• Log P: 2.6100755
• 摩尔折射率: 107.9363 cm^3
• 极化性: 36.68732 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.08
• 极化表面积: 71.05 Å^2
• 可自由旋转的化学键: 7