N-({1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 566270
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1n(cc(n1)CNC(=O)c1ccncc1)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)c1ccncc1
• InChI: InChI=1S/C16H21N7O2/c1-2-18-16(25)14-7-13(9-19-14)23-10-12(21-22-23)8-20-15(24)11-3-5-17-6-4-11/h3-6,10,13-14,19H,2,7-9H2,1H3,(H,18,25)(H,20,24)/t13-,14-/m0/s1
• InChIKey: VWBUYVYPABWPHS-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl}methyl)pyridine-4-carboxamide
• 别名: N-[(1-{(3S,5S)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-1H-1,2,3-triazol-4-yl)methyl]isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.866908
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.3547206
• LogD (pH = 7.4): -2.958564
• Log P: -1.2699016
• 摩尔折射率: 101.8154 cm^3
• 极化性: 34.58606 Å^3
• 极化表面积: 113.83 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: 6
• 质子供体: 3
• Log P: -1.98
• LOG S: -1.32
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 6