2-{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 517144
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2n(cnc2)C2CCCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1cncn1C1CCCC1
• InChI: InChI=1S/C21H27N5/c1-15-8-9-18-19(11-15)24-21(23-18)20-7-4-10-25(20)13-17-12-22-14-26(17)16-5-2-3-6-16/h8-9,11-12,14,16,20H,2-7,10,13H2,1H3,(H,23,24)
• InChIKey: DCOHRZBYRRKVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(3-cyclopentylimidazol-4-yl)methyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.613691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1068377
• LogD (pH = 7.4): 3.3961651
• Log P: 3.5096245
• 摩尔折射率: 103.9205 cm^3
• 极化性: 41.247368 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.67
• LOG S: -3.02
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4