3-methyl-N-[(1-{[2-(methylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 556047
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(Cc2c(nccc2)NC)CC1
• Canonical SMILES: CNc1ncccc1CN1CCC(C1)CNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H24N6O/c1-12-8-15(22-21-12)17(24)20-9-13-5-7-23(10-13)11-14-4-3-6-19-16(14)18-2/h3-4,6,8,13H,5,7,9-11H2,1-2H3,(H,18,19)(H,20,24)(H,21,22)
• InChIKey: WLDQDLBXLYRKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1-{[2-(methylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[(1-{[2-(methylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-[(1-{[2-(methylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.889098
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7175293
• LogD (pH = 7.4): -0.9188
• Log P: -0.07550808
• 摩尔折射率: 96.7218 cm^3
• 极化性: 35.266605 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.56
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6