N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 314558
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1C(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1Cc1cccnc1)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)23-13(3)19-16(21-23)20-17(24)22-9-5-7-15(22)10-14-6-4-8-18-11-14/h4,6,8,11-12,15H,5,7,9-10H2,1-3H3,(H,20,21,24)
• InChIKey: RSEJORZNVWTQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6437845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8118386
• LogD (pH = 7.4): 1.9010403
• Log P: 1.9023634
• 摩尔折射率: 105.4446 cm^3
• 极化性: 34.82886 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.67
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4