3-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole

• ChemBase编号: 653352
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c[nH]c3c1cccc3)C2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1c[nH]c2c1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H25N5O2/c1-2-27-19-9-12-26(21(28)16-13-23-18-8-4-3-7-15(16)18)14-17(19)20(24-27)22(29)25-10-5-6-11-25/h3-4,7-8,13,23H,2,5-6,9-12,14H2,1H3
• InChIKey: JYKATOVSWYJJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• IUPAC传统名: 3-[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• 别名: 1-ethyl-5-(1H-indol-3-ylcarbonyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.359318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.699969
• LogD (pH = 7.4): 1.6999693
• Log P: 1.6999698
• 摩尔折射率: 123.6192 cm^3
• 极化性: 42.643803 Å^3
• 极化表面积: 74.23 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.66
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 2