N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(1H-pyrazol-4-yl)propanamide

• ChemBase编号: 591713
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(n(ccn1)C)CN(C(=O)CCc1c[nH]nc1)CCC
• Canonical SMILES: CCCN(C(=O)CCc1c[nH]nc1)Cc1nccn1C
• InChI: InChI=1S/C14H21N5O/c1-3-7-19(11-13-15-6-8-18(13)2)14(20)5-4-12-9-16-17-10-12/h6,8-10H,3-5,7,11H2,1-2H3,(H,16,17)
• InChIKey: GTHCZOKRLDTZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-propyl-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2334668
• LogD (pH = 7.4): 0.7646595
• Log P: 0.78233224
• 摩尔折射率: 78.3333 cm^3
• 极化性: 29.41132 Å^3
• 极化表面积: 66.81 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: 0.43
• LOG S: -1.58
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7