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

• ChemBase编号: 757649
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C22H26N4O/c1-14(2)19-12-20(26(5)25-19)22(27)24-21(17-7-6-10-23-13-17)18-11-15(3)8-9-16(18)4/h6-14,21H,1-5H3,(H,24,27)
• InChIKey: UXKZDRXZGLZJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[(2,5-dimethylphenyl)(3-pyridinyl)methyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.421958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0240245
• LogD (pH = 7.4): 4.0873137
• Log P: 4.088199
• 摩尔折射率: 119.4278 cm^3
• 极化性: 40.834965 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5