2-(1H-1,3-benzodiazol-1-yl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 429252
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C(n1cnc2c1cccc2)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C(n1cnc2c1cccc2)C)C
• InChI: InChI=1S/C19H25N5O/c1-5-10-24-14(3)16(13(2)22-24)11-20-19(25)15(4)23-12-21-17-8-6-7-9-18(17)23/h6-9,12,15H,5,10-11H2,1-4H3,(H,20,25)
• InChIKey: KSTNZCWRCDEDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.197234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0425274
• LogD (pH = 7.4): 2.304127
• Log P: 2.309256
• 摩尔折射率: 109.6924 cm^3
• 极化性: 38.588078 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.64
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6