1-({3-[(1H-indazol-5-yl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 711162
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(Nc1cc2c([nH]nc2)cc1)c1cc(CN2CC(C(=O)NC)CC2)ccc1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-22-20(27)16-7-8-26(13-16)12-14-3-2-4-15(9-14)21(28)24-18-5-6-19-17(10-18)11-23-25-19/h2-6,9-11,16H,7-8,12-13H2,1H3,(H,22,27)(H,23,25)(H,24,28)
• InChIKey: QPDOBLHHBSUJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(1H-indazol-5-yl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-({3-[(1H-indazol-5-yl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• 别名: 1-{3-[(1H-indazol-5-ylamino)carbonyl]benzyl}-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.170902
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2979273
• LogD (pH = 7.4): 0.46187428
• Log P: 1.5307722
• 摩尔折射率: 110.4951 cm^3
• 极化性: 42.1403 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.86
• LOG S: -3.54
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5