N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 389695
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1nnn(c1)c1ccccc1)CC
• InChI: InChI=1S/C19H26N6O2/c1-4-24(5-2)19(27)17-11-14(12-23(17)3)20-18(26)16-13-25(22-21-16)15-9-7-6-8-10-15/h6-10,13-14,17H,4-5,11-12H2,1-3H3,(H,20,26)/t14-,17-/m0/s1
• InChIKey: WYMOBOFIRKNSIK-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: (4S)-N,N-diethyl-1-methyl-4-{[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.734549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10464977
• LogD (pH = 7.4): 1.0647905
• Log P: 1.1491666
• 摩尔折射率: 103.9082 cm^3
• 极化性: 39.798534 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.23
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6