N-[(3-methoxyphenyl)methyl]-1-methyl-N-(prop-2-en-1-yl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 736990
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(nn1C)CCC)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H25N3O2/c1-5-8-16-13-18(21(3)20-16)19(23)22(11-6-2)14-15-9-7-10-17(12-15)24-4/h6-7,9-10,12-13H,2,5,8,11,14H2,1,3-4H3
• InChIKey: SXOJUCVXLGTUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-1-methyl-N-(prop-2-en-1-yl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-2-methyl-N-(prop-2-en-1-yl)-5-propylpyrazole-3-carboxamide
• 别名: N-allyl-N-(3-methoxybenzyl)-1-methyl-3-propyl-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): 3.1935377
• LogD (pH = 7.4): 3.1936247
• Log P: 3.1936257
• 摩尔折射率: 107.7686 cm^3
• 极化性: 36.41324 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.53
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8