2-benzyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 343011
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: c1(nc2c(c(C(=O)NCc3cn(nc3)CC)cc(c2)NC(=O)CC)n1C)Cc1ccccc1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1cnn(c1)CC)C)Cc1ccccc1
• InChI: InChI=1S/C25H28N6O2/c1-4-23(32)28-19-12-20(25(33)26-14-18-15-27-31(5-2)16-18)24-21(13-19)29-22(30(24)3)11-17-9-7-6-8-10-17/h6-10,12-13,15-16H,4-5,11,14H2,1-3H3,(H,26,33)(H,28,32)
• InChIKey: MKASGZPRSVEOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3-methyl-6-propanamido-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-5-(propionylamino)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.416501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.854747
• LogD (pH = 7.4): 2.9607382
• Log P: 2.9622884
• 摩尔折射率: 140.7574 cm^3
• 极化性: 49.16089 Å^3
• 极化表面积: 93.84 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: 6
• 质子供体: 2
• Log P: 3.48
• LOG S: -6.94
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6