N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 583189
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)NC(c2ccc(cc2)OC)c2ccncc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1ccc(cc1)OC)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-4-13-25-15(2)19(14-23-25)21(26)24-20(17-9-11-22-12-10-17)16-5-7-18(27-3)8-6-16/h5-12,14,20H,4,13H2,1-3H3,(H,24,26)
• InChIKey: BRMMUJSNZAPNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(4-methoxyphenyl)(4-pyridinyl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.795794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5813577
• LogD (pH = 7.4): 2.6861203
• Log P: 2.6876836
• 摩尔折射率: 116.5605 cm^3
• 极化性: 39.820995 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.38
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7