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

• ChemBase编号: 627673
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: n1c(n(c2c1cc(C(=O)N(CCn1nc(cc1C)C)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)N(CCn1nc(cc1C)C)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C27H32N6O3/c1-7-24-28-21-15-19(27(35)31(4)12-13-33-18(3)14-17(2)30-33)16-22(25(21)32(24)5)29-26(34)20-10-8-9-11-23(20)36-6/h8-11,14-16H,7,12-13H2,1-6H3,(H,29,34)
• InChIKey: WYBSIFFPNLBQJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.424357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8877916
• LogD (pH = 7.4): 3.0960162
• Log P: 3.099499
• 摩尔折射率: 152.5349 cm^3
• 极化性: 53.423546 Å^3
• 极化表面积: 94.28 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: 1
• Log P: 3.46
• LOG S: -7.09
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6