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

• ChemBase编号: 406882
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-13-10-14(2)26(22-13)15-7-9-25(12-15)19(27)21-18-11-17(23-24(18)3)16-6-4-5-8-20-16/h4-6,8,10-11,15H,7,9,12H2,1-3H3,(H,21,27)
• InChIKey: LDKRQLJUXYYEFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.135218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5490881
• LogD (pH = 7.4): 1.5518457
• Log P: 1.5518817
• 摩尔折射率: 125.0833 cm^3
• 极化性: 39.696224 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.77
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 3