2-{1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 743248
• 分子式: C21H25FN6O
• 平均质量: 396.4612032
• 单一同位素质量: 396.20738767
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)nnn(c1)CC1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C21H25FN6O/c22-15-8-9-16-17(11-15)24-20(23-16)19-7-4-10-28(19)21(29)18-13-27(26-25-18)12-14-5-2-1-3-6-14/h8-9,11,13-14,19H,1-7,10,12H2,(H,23,24)
• InChIKey: GBUAGXYVGIMPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-(1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-pyrrolidinyl)-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5535479
• LogD (pH = 7.4): 3.6611001
• Log P: 3.6627095
• 摩尔折射率: 117.916 cm^3
• 极化性: 41.4013 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.18
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4