1-({4-[(dimethyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 347848
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1ccc(CN2CC(C(=O)NC)CC2)cc1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C18H24N6O2/c1-12-20-18(22-23(12)3)21-17(26)14-6-4-13(5-7-14)10-24-9-8-15(11-24)16(25)19-2/h4-7,15H,8-11H2,1-3H3,(H,19,25)(H,21,22,26)
• InChIKey: FITVJHQSPLPVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(dimethyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-({4-[(dimethyl-1,2,4-triazol-3-yl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• 别名: 1-(4-{[(1,5-dimethyl-1H-1,2,4-triazol-3-yl)amino]carbonyl}benzyl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.998881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4237754
• LogD (pH = 7.4): -0.8076234
• Log P: 0.75090146
• 摩尔折射率: 112.9442 cm^3
• 极化性: 37.307873 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.24
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5