3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)propanamide

• ChemBase编号: 564483
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H22FN5O/c1-13-21-8-9-25(13)12-19(6-7-19)11-22-18(26)5-4-17-23-15-3-2-14(20)10-16(15)24-17/h2-3,8-10H,4-7,11-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: UIEMUXYUAYTCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.900535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11523249
• LogD (pH = 7.4): 1.117331
• Log P: 1.3647674
• 摩尔折射率: 95.4415 cm^3
• 极化性: 37.683872 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7