2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]butanamide

• ChemBase编号: 571452
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCn1ncc(c1)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCn1ncc(c1)C
• InChI: InChI=1S/C19H25N5O/c1-4-16(19(25)20-10-11-23-13-14(3)12-21-23)24-17-9-7-6-8-15(17)22-18(24)5-2/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,20,25)
• InChIKey: PDLWKTNBOVPCMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-[2-(4-methylpyrazol-1-yl)ethyl]butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.350163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4955056
• LogD (pH = 7.4): 3.0211384
• Log P: 3.0357864
• 摩尔折射率: 108.7878 cm^3
• 极化性: 38.674973 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.99
• LOG S: -4.23
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7