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

• ChemBase编号: 670963
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CCn1nc(cc1C)C)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H32N6O2/c1-6-25(34)28-21-16-22(27(35)31(4)12-13-33-19(3)14-18(2)30-33)26-23(17-21)29-24(32(26)5)15-20-10-8-7-9-11-20/h7-11,14,16-17H,6,12-13,15H2,1-5H3,(H,28,34)
• InChIKey: HJKXCVNDVWLISD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.452939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1297638
• LogD (pH = 7.4): 3.2357957
• Log P: 3.2373357
• 摩尔折射率: 150.1231 cm^3
• 极化性: 52.770416 Å^3
• 极化表面积: 85.05 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: 1
• Log P: 3.52
• LOG S: -7.13
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7