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

• ChemBase编号: 526910
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)Cc1nccn1C)C
• InChI: InChI=1S/C18H25N7O/c1-12(2)24(11-17-19-6-7-23(17)5)18(26)16-9-15(20-21-16)10-25-14(4)8-13(3)22-25/h6-9,12H,10-11H2,1-5H3,(H,20,21)
• InChIKey: AGSYFBPTDQTFDB-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-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.074879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48953363
• LogD (pH = 7.4): 1.0142137
• Log P: 1.040767
• 摩尔折射率: 112.3384 cm^3
• 极化性: 37.2238 Å^3
• 极化表面积: 84.63 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: 1
• Log P: 0.64
• LOG S: -4.63
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5