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

• ChemBase编号: 713114
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)n(c2c(n1CCCn1nccc1)cc(C(=O)OC)cc2)CC1CC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(CCCn1cccn1)c(=O)n2CC1CC1
• InChI: InChI=1S/C19H22N4O3/c1-26-18(24)15-6-7-16-17(12-15)22(11-3-10-21-9-2-8-20-21)19(25)23(16)13-14-4-5-14/h2,6-9,12,14H,3-5,10-11,13H2,1H3
• InChIKey: IAJGZKBOCOSMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(cyclopropylmethyl)-2-oxo-3-[3-(1H-pyrazol-1-yl)propyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(cyclopropylmethyl)-2-oxo-3-[3-(pyrazol-1-yl)propyl]-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(cyclopropylmethyl)-2-oxo-3-[3-(1H-pyrazol-1-yl)propyl]-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): 2.3088675
• LogD (pH = 7.4): 2.3090014
• Log P: 2.309003
• 摩尔折射率: 108.0517 cm^3
• 极化性: 36.76866 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.27
• 极化表面积: 71.05 Å^2
• 可自由旋转的化学键: 8