3-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 558695
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCN1CCC(C1)c1ccccc1C)C
• InChI: InChI=1S/C21H30N4O/c1-4-11-25-15-20(17(3)23-25)21(26)22-10-13-24-12-9-18(14-24)19-8-6-5-7-16(19)2/h5-8,15,18H,4,9-14H2,1-3H3,(H,22,26)
• InChIKey: HJPQWCJBAKIORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.480138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1395035
• LogD (pH = 7.4): 1.9055994
• Log P: 2.9227629
• 摩尔折射率: 117.9685 cm^3
• 极化性: 40.30949 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.87
• LOG S: -4.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7