N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-{4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 406823
• 分子式: C22H25N7O2
• 平均质量: 419.4796
• 单一同位素质量: 419.20697308
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)Cn1ncc(c1)c1ncc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(Nc1ccnn1CC1CC1)Cn1ncc(c1)c1ccc(cn1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H25N7O2/c30-21(26-20-7-8-24-29(20)13-16-3-4-16)15-28-14-18(12-25-28)19-6-5-17(11-23-19)22(31)27-9-1-2-10-27/h5-8,11-12,14,16H,1-4,9-10,13,15H2,(H,26,30)
• InChIKey: ZBGVQSUNBAFKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-{4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-[2-(cyclopropylmethyl)pyrazol-3-yl]-2-{4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrazol-1-yl}acetamide
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-{4-[5-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acet

理论计算性质

JChem

• Acid pKa: 13.0523205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1299783
• LogD (pH = 7.4): 1.1303074
• Log P: 1.1303126
• 摩尔折射率: 138.4421 cm^3
• 极化性: 44.515316 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -3.11
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7