N,N-dimethyl-2-{N-methyl-1-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanamide

• ChemBase编号: 442672
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(C(=O)N(C(C(=O)N(C)C)C)C)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(C(N(C(=O)c1cc(nn1C)C(C)C)C)C)N(C)C
• InChI: InChI=1S/C14H24N4O2/c1-9(2)11-8-12(18(7)15-11)14(20)17(6)10(3)13(19)16(4)5/h8-10H,1-7H3
• InChIKey: LOPXPAUDKOQYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{N-methyl-1-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanamide
• IUPAC传统名: 2-[1-(5-isopropyl-2-methylpyrazol-3-yl)-N-methylformamido]-N,N-dimethylpropanamide
• 别名: N-[2-(dimethylamino)-1-methyl-2-oxoethyl]-3-isopropyl-N,1-dimethyl-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 19.726395
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6810758
• LogD (pH = 7.4): 0.6811479
• Log P: 0.68114877
• 摩尔折射率: 89.6977 cm^3
• 极化性: 29.468058 Å^3
• 极化表面积: 58.44 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: 0
• Log P: -0.95
• LOG S: -1.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4