1-(cyclopropylmethyl)-5-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 315075
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(oc1C)C(C)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(oc1C)C(C)C)CC1CC1
• InChI: InChI=1S/C20H25N3O4/c1-11(2)17-8-14(12(3)27-17)19(24)22-7-6-16-15(10-22)18(20(25)26)21-23(16)9-13-4-5-13/h8,11,13H,4-7,9-10H2,1-3H3,(H,25,26)
• InChIKey: CNSOSGWUQCRKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(5-isopropyl-2-methylfuran-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-(5-isopropyl-2-methyl-3-furoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.131776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06438762
• LogD (pH = 7.4): -1.051082
• Log P: 2.4056334
• 摩尔折射率: 112.3779 cm^3
• 极化性: 37.40725 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.83
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5