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

• ChemBase编号: 632883
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(CC1CCN(C1)c1ccccc1)C)C
• InChI: InChI=1S/C20H28N4O/c1-4-11-24-15-19(16(2)21-24)20(25)22(3)13-17-10-12-23(14-17)18-8-6-5-7-9-18/h5-9,15,17H,4,10-14H2,1-3H3
• InChIKey: IXZHRHLUCYHFCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5336661
• LogD (pH = 7.4): 2.683035
• Log P: 2.685314
• 摩尔折射率: 113.7651 cm^3
• 极化性: 38.23495 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.14
• LOG S: -3.51
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6