1-methyl-6-[2-(1H-pyrazol-1-yl)butanoyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 500825
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)C(n1nccc1)CC)C2)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N)n1cccn1
• InChI: InChI=1S/C16H21N5O2/c1-3-12(21-7-4-6-18-21)16(23)20-8-5-11-9-13(15(17)22)19(2)14(11)10-20/h4,6-7,9,12H,3,5,8,10H2,1-2H3,(H2,17,22)
• InChIKey: XXEKOQSULWUYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[2-(1H-pyrazol-1-yl)butanoyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 1-methyl-6-[2-(pyrazol-1-yl)butanoyl]-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 1-methyl-6-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3692449
• LogD (pH = 7.4): 0.36934838
• Log P: 0.3693497
• 摩尔折射率: 98.0906 cm^3
• 极化性: 32.437107 Å^3
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.24
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 4