N-({2-[(dimethylamino)methyl]phenyl}methyl)-1-ethyl-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 583701
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1ccccc1CN(C)C)C)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-7-24-19(12-18(21-24)15(2)3)20(25)23(6)14-17-11-9-8-10-16(17)13-22(4)5/h8-12,15H,7,13-14H2,1-6H3
• InChIKey: IXSNAFFVLJNHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-1-ethyl-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-2-ethyl-5-isopropyl-N-methylpyrazole-3-carboxamide
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-1-ethyl-3-isopropyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08662579
• LogD (pH = 7.4): 1.8248268
• Log P: 3.0166695
• 摩尔折射率: 115.4075 cm^3
• 极化性: 39.3478 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7