1-(2-methylpropyl)-5-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 424472
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12c(nn(c1CCN(C(=O)C1N(CC=C)CCC1)C2)CC(C)C)C(=O)O
• Canonical SMILES: C=CCN1CCCC1C(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-4-8-21-9-5-6-16(21)18(24)22-10-7-15-14(12-22)17(19(25)26)20-23(15)11-13(2)3/h4,13,16H,1,5-12H2,2-3H3,(H,25,26)
• InChIKey: BGHALMHDEPLIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-methylpropyl)-5-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(1-allylpyrrolidin-2-yl)carbonyl]-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0462036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.897261
• LogD (pH = 7.4): -1.0911713
• Log P: -0.8975826
• 摩尔折射率: 111.5792 cm^3
• 极化性: 38.073334 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.02
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6