5-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 694185
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(cc([nH]n1)N)C(=O)NC1CC(=O)N(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C17H19N5O2/c18-15-8-14(20-21-15)17(24)19-12-7-16(23)22(9-12)13-5-10-3-1-2-4-11(10)6-13/h1-4,8,12-13H,5-7,9H2,(H,19,24)(H3,18,20,21)
• InChIKey: WEAZGDOTHCSRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.766205
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3543082
• LogD (pH = 7.4): 0.35257912
• Log P: 0.35439914
• 摩尔折射率: 89.7504 cm^3
• 极化性: 33.379757 Å^3
• 极化表面积: 104.11 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: -0.34
• LOG S: -2.59
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3