3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 777084
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(C(=O)N2C(C=CC2)CCC)n[nH]c2c1CCCC2
• Canonical SMILES: CCCC1C=CCN1C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H21N3O/c1-2-6-11-7-5-10-18(11)15(19)14-12-8-3-4-9-13(12)16-17-14/h5,7,11H,2-4,6,8-10H2,1H3,(H,16,17)
• InChIKey: CPKYRANNWGBLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 13.90071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9169734
• LogD (pH = 7.4): 2.9169772
• Log P: 2.9169772
• 摩尔折射率: 77.6523 cm^3
• 极化性: 28.380444 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.65
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3