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

• ChemBase编号: 516546
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)23-8-7-15(12-23)10-20-19(24)17-11-21-22-18(17)16-6-4-5-14(3)9-16/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: NFFXIBNZOWEPDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.966418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.62978816
• LogD (pH = 7.4): 0.6532307
• Log P: 2.3642273
• 摩尔折射率: 98.2626 cm^3
• 极化性: 38.239594 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.94
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5