N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 617334
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1n(ccn1)Cc1ccccc1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-3-23-14(2)16(11-21-23)18(24)20-12-17-19-9-10-22(17)13-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,20,24)
• InChIKey: ZDOQRCCHAXQGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-5-methylpyrazole-4-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.673386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1441659
• LogD (pH = 7.4): 1.6437242
• Log P: 1.6591102
• 摩尔折射率: 105.2385 cm^3
• 极化性: 34.94442 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: 1.58
• LOG S: -2.91
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6