N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 773923
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)C(n2nccc2)CC)cc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H21N5O/c1-3-17(23-11-4-9-21-23)18(24)20-13-15-5-7-16(8-6-15)22-12-10-19-14(22)2/h4-12,17H,3,13H2,1-2H3,(H,20,24)
• InChIKey: AQZPYCPTPGOWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.06269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.04552
• LogD (pH = 7.4): 1.8635925
• Log P: 1.9978116
• 摩尔折射率: 113.7845 cm^3
• 极化性: 35.991253 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: 1.82
• LOG S: -3.11
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6