N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 674267
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C17H25N5O2S/c18-14-1-3-15(4-2-14)22-9-16(20-21-22)17(24)19-8-13(10-23)7-12-5-6-25-11-12/h5-6,9,11,13-15,23H,1-4,7-8,10,18H2,(H,19,24)/t13?,14-,15+
• InChIKey: MAVOLLIHHDXHAK-GOOCMWNKSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[3-hydroxy-2-(3-thienylmethyl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.743254
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.033803
• LogD (pH = 7.4): -1.7455897
• Log P: 0.8228829
• 摩尔折射率: 108.6386 cm^3
• 极化性: 37.152073 Å^3
• 极化表面积: 106.06 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: 3
• Log P: -0.02
• LOG S: -3.14
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 7