N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase编号: 722667
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCn1c(nc2c1cccc2)CO)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCC(n1nc(cc1C)C)C)cccc2
• InChI: InChI=1S/C19H25N5O2/c1-13-10-14(2)24(22-13)15(3)11-20-19(26)8-9-23-17-7-5-4-6-16(17)21-18(23)12-25/h4-7,10,15,25H,8-9,11-12H2,1-3H3,(H,20,26)
• InChIKey: JJUUJXJGPMFPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.962676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8450282
• LogD (pH = 7.4): 0.8971087
• Log P: 0.8978137
• 摩尔折射率: 110.6634 cm^3
• 极化性: 39.28308 Å^3
• 极化表面积: 84.97 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7