N-(1-hydroxybutan-2-yl)-5-methyl-N-[(2-methylphenyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 747493
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C(CO)CC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C(CO)CC)Cc1ccccc1C
• InChI: InChI=1S/C20H29N3O2/c1-5-11-23-16(4)19(12-21-23)20(25)22(18(6-2)14-24)13-17-10-8-7-9-15(17)3/h7-10,12,18,24H,5-6,11,13-14H2,1-4H3
• InChIKey: HDOLFGOFYLLLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-5-methyl-N-[(2-methylphenyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-5-methyl-N-[(2-methylphenyl)methyl]-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-5-methyl-N-(2-methylbenzyl)-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.264836
• LogD (pH = 7.4): 3.2648792
• Log P: 3.26488
• 摩尔折射率: 113.1444 cm^3
• 极化性: 38.363716 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 3.58
• LOG S: -4.76
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8