2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 596896
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nc2c([nH]1)CCN(C(=O)CN1CCN(CCC1)C)C2)c1c[nH]nc1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCc2c(C1)nc([nH]2)c1cn[nH]c1
• InChI: InChI=1S/C17H25N7O/c1-22-4-2-5-23(8-7-22)12-16(25)24-6-3-14-15(11-24)21-17(20-14)13-9-18-19-10-13/h9-10H,2-8,11-12H2,1H3,(H,18,19)(H,20,21)
• InChIKey: QQQQPBPSAXFMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.11485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.138049
• LogD (pH = 7.4): -2.2966206
• Log P: -1.036741
• 摩尔折射率: 107.7355 cm^3
• 极化性: 37.2841 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.12
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3