5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 490099
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H21N7O/c1-4-22-6-5-17-15(22)9-18-16(24)14-8-13(19-20-14)10-23-12(3)7-11(2)21-23/h5-8H,4,9-10H2,1-3H3,(H,18,24)(H,19,20)
• InChIKey: XVNVPVUWHBLUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethylimidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.216747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13981903
• LogD (pH = 7.4): 0.32570776
• Log P: 0.40051585
• 摩尔折射率: 103.0229 cm^3
• 极化性: 33.55464 Å^3
• 极化表面积: 93.42 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -5.32
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5