(3S)-N,N-dimethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]azepan-3-amine

• ChemBase编号: 836607
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C17H23N5O/c1-21(2)15-5-3-4-10-22(11-15)17(23)14-8-6-13(7-9-14)16-18-12-19-20-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,18,19,20)/t15-/m0/s1
• InChIKey: JKRHBCVGSRCTGB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]azepan-3-amine

理论计算性质

JChem

• Acid pKa: 9.575208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1956384
• LogD (pH = 7.4): 0.45771998
• Log P: 1.6365889
• 摩尔折射率: 103.0337 cm^3
• 极化性: 34.888947 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.45
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3