2-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 717644
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6O2/c1-13-10-17(24-26(13)12-18(27)21-2)20(28)25-9-5-6-14(11-25)19-22-15-7-3-4-8-16(15)23-19/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: HVCKLIXFBGNIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl}-N-methylacetamide
• 别名: 2-(3-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.727315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8155781
• LogD (pH = 7.4): 1.0109123
• Log P: 1.0141592
• 摩尔折射率: 116.4078 cm^3
• 极化性: 40.864517 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.73
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4