N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetamide

• ChemBase编号: 716995
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)Cn1c(nc2c1cccc2)C
• Canonical SMILES: O=C(Cn1c(C)nc2c1cccc2)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C19H23N5O/c1-13-11-20-24(15-7-3-4-8-15)19(13)22-18(25)12-23-14(2)21-16-9-5-6-10-17(16)23/h5-6,9-11,15H,3-4,7-8,12H2,1-2H3,(H,22,25)
• InChIKey: SRVXDZGFSOREPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetamide
• IUPAC传统名: N-(2-cyclopentyl-4-methylpyrazol-3-yl)-2-(2-methyl-1,3-benzodiazol-1-yl)acetamide
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.589275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2655
• LogD (pH = 7.4): 2.8833203
• Log P: 2.9038043
• 摩尔折射率: 108.2789 cm^3
• 极化性: 37.85227 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.21
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4