N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 618840
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-3-7-18-17(12-20-21-18)19(24)22(2)13-15-10-11-23(14-15)16-8-5-4-6-9-16/h4-6,8-9,12,15H,3,7,10-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: ZEGBFLSCCWQUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-propyl-1H-pyrazole-4-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-3-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.492434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6757483
• LogD (pH = 7.4): 2.825098
• Log P: 2.8274121
• 摩尔折射率: 98.5044 cm^3
• 极化性: 36.47371 Å^3
• 极化表面积: 52.23 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: 2.29
• LOG S: -3.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6