N-(1H-indazol-4-yl)-4-{[(propan-2-yl)carbamoyl]methyl}piperazine-1-carboxamide

• ChemBase编号: 487990
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: C(=O)(N1CCN(CC(=O)NC(C)C)CC1)Nc1c2c([nH]nc2)ccc1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)Nc1cccc2c1cn[nH]2)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)19-16(24)11-22-6-8-23(9-7-22)17(25)20-14-4-3-5-15-13(14)10-18-21-15/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,21)(H,19,24)(H,20,25)
• InChIKey: HKQGICSYLCFEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-4-yl)-4-{[(propan-2-yl)carbamoyl]methyl}piperazine-1-carboxamide
• IUPAC传统名: N-(1H-indazol-4-yl)-4-[(isopropylcarbamoyl)methyl]piperazine-1-carboxamide
• 别名: N-1H-indazol-4-yl-4-[2-(isopropylamino)-2-oxoethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.839671
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.19843005
• LogD (pH = 7.4): 0.15598324
• Log P: 0.16304398
• 摩尔折射率: 97.4272 cm^3
• 极化性: 37.395 Å^3
• 极化表面积: 93.36 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: 4
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.56
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4