N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 846929
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)c1[nH]nc(c1)c1cccn1C)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-12(26)21-16-10-13-6-3-4-7-14(13)19(16)22-20(27)17-11-15(23-24-17)18-8-5-9-25(18)2/h3-9,11,16,19H,10H2,1-2H3,(H,21,26)(H,22,27)(H,23,24)/t16-,19-/m1/s1
• InChIKey: UDXFSAOIEBINPO-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.367605
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4340744
• LogD (pH = 7.4): 1.4296029
• Log P: 1.4341428
• 摩尔折射率: 102.5514 cm^3
• 极化性: 39.662296 Å^3
• 极化表面积: 91.81 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: 3
• Log P: 1.11
• LOG S: -2.8
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4