N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 599402
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCCC1c1[nH]c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C21H28N6O/c1-5-27-15(4)20(14(3)25-27)24-19(28)12-26-10-6-7-18(26)21-22-16-9-8-13(2)11-17(16)23-21/h8-9,11,18H,5-7,10,12H2,1-4H3,(H,22,23)(H,24,28)
• InChIKey: NEPPCMVDGOWPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.4215963
• Log P: 2.4331272
• 摩尔折射率: 122.9208 cm^3
• 极化性: 42.981266 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.208717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9329737

Provided by Chembridge

• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2