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

• ChemBase编号: 372126
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C18H23N5O/c1-11(2)14-9-16(23(5)21-14)18(24)22(4)10-17-19-13-7-6-12(3)8-15(13)20-17/h6-9,11H,10H2,1-5H3,(H,19,20)
• InChIKey: JOXBOJAXUKUHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-N,1-dimethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3193529
• LogD (pH = 7.4): 2.5863996
• Log P: 2.591311
• 摩尔折射率: 105.3949 cm^3
• 极化性: 36.534313 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.75
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4