N,1-dimethyl-3-(2-methylpropyl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 703844
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C(Cc1nccc(c1)C)C)C)C)C
• InChI: InChI=1S/C19H28N4O/c1-13(2)9-17-12-18(23(6)21-17)19(24)22(5)15(4)11-16-10-14(3)7-8-20-16/h7-8,10,12-13,15H,9,11H2,1-6H3
• InChIKey: JDGQGRWSCFOAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(2-methylpropyl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-(2-methylpropyl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-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): 2.7405305
• LogD (pH = 7.4): 2.9346755
• Log P: 2.937875
• 摩尔折射率: 108.1716 cm^3
• 极化性: 36.845375 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.63
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6