1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2-propyl-2,5-dihydro-1H-pyrrole

• ChemBase编号: 830790
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C15H22N4O/c1-3-5-11-6-4-8-19(11)15(20)14-12-10-18(2)9-7-13(12)16-17-14/h4,6,11H,3,5,7-10H2,1-2H3,(H,16,17)
• InChIKey: VVCPMRICRWKJRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.844681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20180094
• LogD (pH = 7.4): 1.205604
• Log P: 1.3732144
• 摩尔折射率: 81.9788 cm^3
• 极化性: 29.981525 Å^3
• 极化表面积: 52.23 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: 0.0
• LOG S: -2.51
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3