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

• ChemBase编号: 395033
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C21H26N6O2/c1-4-26-12-15(9-20(26)28)11-25(3)21(29)18-10-16(23-24-18)13-27-14(2)22-17-7-5-6-8-19(17)27/h5-8,10,15H,4,9,11-13H2,1-3H3,(H,23,24)
• InChIKey: PRPFMZMHFCGUKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.515345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07488742
• LogD (pH = 7.4): 0.7032853
• Log P: 0.7280485
• 摩尔折射率: 110.9266 cm^3
• 极化性: 42.623867 Å^3
• 极化表面积: 87.12 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.35
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5