N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 352192
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1cccs1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-23(13-15-9-10-24(14-15)16-6-3-2-4-7-16)20(25)17-12-21-22-19(17)18-8-5-11-26-18/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,21,22)
• InChIKey: ULVXBQHFJWKEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-3-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.12444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2095397
• LogD (pH = 7.4): 3.3508291
• Log P: 3.361161
• 摩尔折射率: 106.3391 cm^3
• 极化性: 40.65033 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5