2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 687373
• 分子式: C18H23FN6O
• 平均质量: 358.4132232
• 单一同位素质量: 358.19173761
• SMILES: c1(C(C(=O)N(CCc2nc3c([nH]2)ccc(c3)F)CC)N)c([nH]nc1C)C
• Canonical SMILES: CCN(C(=O)C(c1c(C)n[nH]c1C)N)CCc1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H23FN6O/c1-4-25(18(26)17(20)16-10(2)23-24-11(16)3)8-7-15-21-13-6-5-12(19)9-14(13)22-15/h5-6,9,17H,4,7-8,20H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: KKYGZBIWGWVJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.8818245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1993779
• LogD (pH = 7.4): 0.59153104
• Log P: 0.88489926
• 摩尔折射率: 97.92 cm^3
• 极化性: 38.00708 Å^3
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.3
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 6