N-[(1R,2R)-1-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]amino}-2,3-dihydro-1H-inden-2-yl]acetamide

• ChemBase编号: 705822
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c(n(nc1)C)C)NC(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: O=C(Nc1cnn(c1C)C)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• InChI: InChI=1S/C17H21N5O2/c1-10-15(9-18-22(10)3)20-17(24)21-16-13-7-5-4-6-12(13)8-14(16)19-11(2)23/h4-7,9,14,16H,8H2,1-3H3,(H,19,23)(H2,20,21,24)/t14-,16-/m1/s1
• InChIKey: ZSFFIBRGXIPINV-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-1-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]amino}-2,3-dihydro-1H-inden-2-yl]acetamide
• IUPAC传统名: N-[(1R,2R)-1-{[(1,5-dimethylpyrazol-4-yl)carbamoyl]amino}-2,3-dihydro-1H-inden-2-yl]acetamide
• 别名: N-[(1R,2R)-1-({[(1,5-dimethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)-2,3-dihydro-1H-inden-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.481885
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6341992
• LogD (pH = 7.4): 0.6342316
• Log P: 0.6342667
• 摩尔折射率: 103.2037 cm^3
• 极化性: 34.13371 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.58
• LOG S: -2.94
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 3