N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 717140
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-24-11-6-9-20(24)18-13-19(23-22-18)21(27)25(2)14-16-10-12-26(15-16)17-7-4-3-5-8-17/h3-9,11,13,16H,10,12,14-15H2,1-2H3,(H,22,23)
• InChIKey: LYTXSAPCYRATNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(1-methylpyrrol-2-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3518715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5759923
• LogD (pH = 7.4): 2.720592
• Log P: 2.7275755
• 摩尔折射率: 108.8597 cm^3
• 极化性: 41.453617 Å^3
• 极化表面积: 57.16 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: 1.19
• LOG S: -2.87
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5