N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 395801
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1c2nc[nH]c2CCN1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H21N5O3S/c19-13(12-11-10(3-4-14-12)16-9-17-11)15-5-8-22(20,21)18-6-1-2-7-18/h9,12,14H,1-8H2,(H,15,19)(H,16,17)
• InChIKey: FCDKWLICRJPMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(1-pyrrolidinylsulfonyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.883207
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3040326
• LogD (pH = 7.4): -2.1645873
• Log P: -2.0645995
• 摩尔折射率: 81.2912 cm^3
• 极化性: 32.16664 Å^3
• 极化表面积: 107.19 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: 5
• 质子供体: 3
• Log P: -2.1
• LOG S: -1.1
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4