methyl 1-(cyclopropylmethyl)-2-oxo-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 793954
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CC1CC1)Cc1n(cnn1)C(C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(Cc1nncn1C(C)C)c(=O)n2CC1CC1
• InChI: InChI=1S/C19H23N5O3/c1-12(2)24-11-20-21-17(24)10-23-16-8-14(18(25)27-3)6-7-15(16)22(19(23)26)9-13-4-5-13/h6-8,11-13H,4-5,9-10H2,1-3H3
• InChIKey: MQSUSYALAXFIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(cyclopropylmethyl)-2-oxo-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(cyclopropylmethyl)-3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(cyclopropylmethyl)-3-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7351279
• LogD (pH = 7.4): 1.735238
• Log P: 1.7352393
• 摩尔折射率: 101.3686 cm^3
• 极化性: 37.676647 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.14
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 7