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

• ChemBase编号: 537015
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(ccn1)C)CN(C(=O)c1ccc(c2n[nH]cc2)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1nccn1C
• InChI: InChI=1S/C18H21N5O/c1-3-11-23(13-17-19-10-12-22(17)2)18(24)15-6-4-14(5-7-15)16-8-9-20-21-16/h4-10,12H,3,11,13H2,1-2H3,(H,20,21)
• InChIKey: IQNRAASTIMPMGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8419456
• LogD (pH = 7.4): 2.3730114
• Log P: 2.3906739
• 摩尔折射率: 94.4451 cm^3
• 极化性: 36.452293 Å^3
• 极化表面积: 66.81 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: 1.19
• LOG S: -2.58
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6