1-(cyclopropylmethyl)-5-[(2R)-2-phenylbutanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 777137
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(nn(c1CCN(C(=O)[C@@H](c1ccccc1)CC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-2-16(15-6-4-3-5-7-15)20(25)23-11-10-18-17(13-23)19(21(26)27)22-24(18)12-14-8-9-14/h3-7,14,16H,2,8-13H2,1H3,(H,26,27)/t16-/m1/s1
• InChIKey: BXFMREJBPHNQTQ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(2R)-2-phenylbutanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(2R)-2-phenylbutanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(2R)-2-phenylbutanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6052513
• LogD (pH = 7.4): -0.5102237
• Log P: 2.9464905
• 摩尔折射率: 113.7964 cm^3
• 极化性: 39.00199 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.06
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6