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

• ChemBase编号: 756291
• 分子式: C15H18ClN7O2
• 平均质量: 363.80212
• 单一同位素质量: 363.12105053
• SMILES: n1n(cc(n1)CNC(=O)c1cc(ncc1)Cl)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C15H18ClN7O2/c1-17-15(25)12-5-11(7-19-12)23-8-10(21-22-23)6-20-14(24)9-2-3-18-13(16)4-9/h2-4,8,11-12,19H,5-7H2,1H3,(H,17,25)(H,20,24)/t11-,12-/m0/s1
• InChIKey: BRVNEXMLSDPAFV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-({1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl}methyl)pyridine-4-carboxamide
• 别名: 2-chloro-N-[(1-{(3S,5S)-5-[(methylamino)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: 13.526192
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8843603
• LogD (pH = 7.4): -2.4915216
• Log P: -0.8024877
• 摩尔折射率: 102.9329 cm^3
• 极化性: 34.74897 Å^3
• 极化表面积: 113.83 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: 6
• 质子供体: 3
• Log P: -1.58
• LOG S: -1.81
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 5