2-{5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 374794
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)C(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H20N6O/c29-22(17-6-3-5-16(13-17)14-27-11-4-10-26-27)28-12-8-18-20(25-15-24-18)21(28)19-7-1-2-9-23-19/h1-7,9-11,13,15,21H,8,12,14H2,(H,24,25)
• InChIKey: TYSSZEYFYPBDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC传统名: 2-{5-[3-(pyrazol-1-ylmethyl)benzoyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4-(2-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.0822735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2461323
• LogD (pH = 7.4): 1.800017
• Log P: 1.8195164
• 摩尔折射率: 120.3013 cm^3
• 极化性: 41.212368 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.62
• LOG S: -5.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4