(2S,4R)-4-{4-[(diethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 865397
• 分子式: C14H26N6O
• 平均质量: 294.39584
• 单一同位素质量: 294.21680948
• SMILES: n1n(cc(n1)CN(CC)CC)[C@@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN(CC)CC
• InChI: InChI=1S/C14H26N6O/c1-4-15-14(21)13-7-12(8-16-13)20-10-11(17-18-20)9-19(5-2)6-3/h10,12-13,16H,4-9H2,1-3H3,(H,15,21)/t12-,13+/m1/s1
• InChIKey: SCRYSJQNQVQTSC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{4-[(diethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{4-[(diethylamino)methyl]-1,2,3-triazol-1-yl}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{4-[(diethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.947469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1926017
• LogD (pH = 7.4): -2.1962547
• Log P: -0.19600594
• 摩尔折射率: 93.4245 cm^3
• 极化性: 31.89656 Å^3
• 极化表面积: 75.08 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: 2
• Log P: -0.62
• LOG S: -2.13
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7