(2S,4S)-N-methyl-4-(4-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 853534
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1n(cc(n1)c1ccc(CN2CCN(CC2)C)cc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C20H29N7O/c1-21-20(28)18-11-17(12-22-18)27-14-19(23-24-27)16-5-3-15(4-6-16)13-26-9-7-25(2)8-10-26/h3-6,14,17-18,22H,7-13H2,1-2H3,(H,21,28)/t17-,18-/m0/s1
• InChIKey: RWIUBLIVEABZQM-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.427746
• LogD (pH = 7.4): -2.301106
• Log P: 0.53229356
• 摩尔折射率: 120.5152 cm^3
• 极化性: 43.642868 Å^3
• 极化表面积: 78.32 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: 2
• Log P: -1.51
• LOG S: -2.02
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 5