3-(1H-1,3-benzodiazol-1-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase编号: 550512
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CCn1cnc2c1cccc2
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CCn1cnc2c1cccc2)C)CC
• InChI: InChI=1S/C19H25N5O/c1-4-15(5-2)24-18(12-14(3)22-24)21-19(25)10-11-23-13-20-16-8-6-7-9-17(16)23/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,21,25)
• InChIKey: CYWPQSWEJWAGHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.476982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.794693
• LogD (pH = 7.4): 3.0931077
• Log P: 3.099427
• 摩尔折射率: 109.8901 cm^3
• 极化性: 38.66236 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: 3.33
• LOG S: -4.52
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7