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

• ChemBase编号: 379331
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: c1(n(c2c(C(=O)NCCn3nc(cc3C)C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C26H30N6O3/c1-6-31-24-22(26(34)27-10-11-32-17(3)12-16(2)30-32)14-20(28-18(4)33)15-23(24)29-25(31)19-8-7-9-21(13-19)35-5/h7-9,12-15H,6,10-11H2,1-5H3,(H,27,34)(H,28,33)
• InChIKey: CPFJNAAYBRNHTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.551523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.556519
• LogD (pH = 7.4): 2.5793285
• Log P: 2.579626
• 摩尔折射率: 157.7503 cm^3
• 极化性: 52.35588 Å^3
• 极化表面积: 103.07 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: 7
• 质子供体: 2
• Log P: 4.04
• LOG S: -7.43
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 6