N,1-diethyl-N-[1-(4-methoxyphenyl)propyl]-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 498893
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N(C(c2ccc(cc2)OC)CC)CC)c(nn(c1)CC)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1cn(nc1C)CC)CC)CC
• InChI: InChI=1S/C19H27N3O2/c1-6-18(15-9-11-16(24-5)12-10-15)22(8-3)19(23)17-13-21(7-2)20-14(17)4/h9-13,18H,6-8H2,1-5H3
• InChIKey: WEQHDVSZBHTYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-N-[1-(4-methoxyphenyl)propyl]-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1-diethyl-N-[1-(4-methoxyphenyl)propyl]-3-methylpyrazole-4-carboxamide
• 别名: N,1-diethyl-N-[1-(4-methoxyphenyl)propyl]-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0498493
• LogD (pH = 7.4): 3.049982
• Log P: 3.0499837
• 摩尔折射率: 107.9405 cm^3
• 极化性: 36.6529 Å^3
• 极化表面积: 47.36 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: 3.51
• LOG S: -4.6
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7