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

• ChemBase编号: 627865
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N[C@H]2[C@H](NC(=O)C)Cc3c2cccc3)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• InChI: InChI=1S/C18H22N4O2/c1-3-6-13-10-16(22-21-13)18(24)20-17-14-8-5-4-7-12(14)9-15(17)19-11(2)23/h4-5,7-8,10,15,17H,3,6,9H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)/t15-,17-/m1/s1
• InChIKey: VVXOBVLUFXAOJB-NVXWUHKLSA-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-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.788489
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4538338
• LogD (pH = 7.4): 1.4522506
• Log P: 1.4539806
• 摩尔折射率: 92.0736 cm^3
• 极化性: 34.70621 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.58
• LOG S: -2.93
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5