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

• ChemBase编号: 458840
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC1CN(c2c(C)cccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC1CCN(C1)c1ccccc1C)C
• InChI: InChI=1S/C20H28N4O/c1-4-10-24-14-18(16(3)22-24)20(25)21-12-17-9-11-23(13-17)19-8-6-5-7-15(19)2/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,25)
• InChIKey: RVVXLVQGAJABQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4932785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.753852
• LogD (pH = 7.4): 2.9714417
• Log P: 2.9750593
• 摩尔折射率: 113.9096 cm^3
• 极化性: 38.157597 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6