N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-(3-methoxypropanamido)-N,1-dimethyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 496134
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)N(CCn1nc(cc1C)C)C)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C27H32N6O3/c1-18-15-19(2)33(30-18)13-12-31(3)27(35)21-16-22(28-24(34)11-14-36-5)25-23(17-21)29-26(32(25)4)20-9-7-6-8-10-20/h6-10,15-17H,11-14H2,1-5H3,(H,28,34)
• InChIKey: UJCMDKRKVRJXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-(3-methoxypropanamido)-N,1-dimethyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-7-(3-methoxypropanamido)-N,1-dimethyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-[(3-methoxypropanoyl)amino]-N,1-dimethyl-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.283283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6387146
• LogD (pH = 7.4): 2.6666842
• Log P: 2.6670568
• 摩尔折射率: 162.588 cm^3
• 极化性: 54.21247 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.24
• LOG S: -7.03
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8