N-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 754304
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: c12c([nH]cn1)CCN(C(=O)NCc1occc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)NCc1ccco1
• InChI: InChI=1S/C12H14N4O2/c17-12(13-6-9-2-1-5-18-9)16-4-3-10-11(7-16)15-8-14-10/h1-2,5,8H,3-4,6-7H2,(H,13,17)(H,14,15)
• InChIKey: UDIQZAZGPREADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-(2-furylmethyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.436395
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.020199
• LogD (pH = 7.4): -0.5060576
• Log P: -0.48942277
• 摩尔折射率: 65.1789 cm^3
• 极化性: 24.47079 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.24
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 2