1'-(1-propyl-1H-pyrazole-5-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 719472
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1n(ncc1)CCC)CCC2
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H22N4O2/c1-2-11-23-16(8-10-20-23)17(24)22-12-5-9-19(13-22)14-6-3-4-7-15(14)21-18(19)25/h3-4,6-8,10H,2,5,9,11-13H2,1H3,(H,21,25)
• InChIKey: XBZMRWRGGSRKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-propyl-1H-pyrazole-5-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(2-propylpyrazole-3-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(1-propyl-1H-pyrazol-5-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8783083
• LogD (pH = 7.4): 1.8783214
• Log P: 1.8783222
• 摩尔折射率: 108.0265 cm^3
• 极化性: 35.810913 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.94
• LOG S: -2.47
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3