1-[1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)ethyl]pyrrolidine

• ChemBase编号: 694986
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(C(N2CCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1nc2c([nH]1)CCNC2)N1CCCC1
• InChI: InChI=1S/C18H24N4/c1-13(22-10-2-3-11-22)14-4-6-15(7-5-14)18-20-16-8-9-19-12-17(16)21-18/h4-7,13,19H,2-3,8-12H2,1H3,(H,20,21)
• InChIKey: IBSVUKZETJHECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)ethyl]pyrrolidine
• IUPAC传统名: 1-[1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)ethyl]pyrrolidine
• 别名: 2-[4-(1-pyrrolidin-1-ylethyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.2602005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.9837718
• LogD (pH = 7.4): -1.1917251
• Log P: 2.0143242
• 摩尔折射率: 100.6402 cm^3
• 极化性: 35.53104 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.54
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3