1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methylpiperazine

• ChemBase编号: 631048
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)N1CCN(CC1)C)C2
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN5O/c1-22-8-10-23(11-9-22)18(25)24-7-6-15-16(12-24)21-17(20-15)13-2-4-14(19)5-3-13/h2-5H,6-12H2,1H3,(H,20,21)
• InChIKey: VDRQOIKETCZQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methylpiperazine
• 别名: 2-(4-chlorophenyl)-5-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2210233
• LogD (pH = 7.4): 1.3026804
• Log P: 1.4254681
• 摩尔折射率: 109.0286 cm^3
• 极化性: 38.258892 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.56
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1