2-(1-benzothiophen-3-yl)-4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}pyridine

• ChemBase编号: 628181
• 分子式: C22H22N4S
• 平均质量: 374.50188
• 单一同位素质量: 374.15651772
• SMILES: c1(csc2c1cccc2)c1cc(C2CN(Cc3n(ccn3)C)CC2)ccn1
• Canonical SMILES: Cn1ccnc1CN1CCC(C1)c1ccnc(c1)c1csc2c1cccc2
• InChI: InChI=1S/C22H22N4S/c1-25-11-9-24-22(25)14-26-10-7-17(13-26)16-6-8-23-20(12-16)19-15-27-21-5-3-2-4-18(19)21/h2-6,8-9,11-12,15,17H,7,10,13-14H2,1H3
• InChIKey: NVGVWCCCMQWSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-3-yl)-4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}pyridine
• IUPAC传统名: 2-(1-benzothiophen-3-yl)-4-{1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}pyridine
• 别名: 2-(1-benzothien-3-yl)-4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3780683
• LogD (pH = 7.4): 3.0448964
• Log P: 3.6890173
• 摩尔折射率: 109.8342 cm^3
• 极化性: 44.72678 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.07
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4