N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-2-(pyridin-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 409592
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)N2C(c3ncccc3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H25N5O/c1-16-14-17(2)27(25-16)15-18-8-10-19(11-9-18)24-22(28)26-13-5-7-21(26)20-6-3-4-12-23-20/h3-4,6,8-12,14,21H,5,7,13,15H2,1-2H3,(H,24,28)
• InChIKey: DDTAXLKCVDGIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• 别名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-2-pyridin-2-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.432942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9970558
• LogD (pH = 7.4): 3.0138361
• Log P: 3.0140538
• 摩尔折射率: 121.8681 cm^3
• 极化性: 41.515186 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4