1-(2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase编号: 565772
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H24N6O2/c1-22-7-3-5-15(22)13-10-14(21-20-13)17(25)19-6-9-23-8-2-4-12(11-23)16(18)24/h3,5,7,10,12H,2,4,6,8-9,11H2,1H3,(H2,18,24)(H,19,25)(H,20,21)
• InChIKey: GDZBMEVYIQLOGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]formamido}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}amino)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.400172
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6025403
• LogD (pH = 7.4): -0.8342947
• Log P: -0.23293082
• 摩尔折射率: 95.9644 cm^3
• 极化性: 37.130898 Å^3
• 极化表面积: 109.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.57
• LOG S: -1.68
• 极化表面积: 109.04 Å^2
• 可自由旋转的化学键: 6