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

• ChemBase编号: 398558
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N(CCCc1c(C)[nH]nc1C)C
• InChI: InChI=1S/C17H21N5O/c1-11-13(12(2)21-20-11)7-6-10-22(3)17(23)16-18-14-8-4-5-9-15(14)19-16/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: SWTCUHIFPXICBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.793533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0240417
• LogD (pH = 7.4): 2.0127554
• Log P: 2.0278597
• 摩尔折射率: 90.7147 cm^3
• 极化性: 34.780457 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.71
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5