3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 552472
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCNc1cccnc1
• InChI: InChI=1S/C16H18N6O/c1-22-9-3-5-15(22)13-10-14(21-20-13)16(23)19-8-7-18-12-4-2-6-17-11-12/h2-6,9-11,18H,7-8H2,1H3,(H,19,23)(H,20,21)
• InChIKey: BWPRPMDMUCDWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-[2-(pyridin-3-ylamino)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(3-pyridinylamino)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.376555
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.30868423
• LogD (pH = 7.4): 0.5753808
• Log P: 0.58521086
• 摩尔折射率: 90.0211 cm^3
• 极化性: 33.905685 Å^3
• 极化表面积: 87.63 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: 3
• 质子供体: 3
• Log P: -1.11
• LOG S: -1.82
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6