1-(1H-imidazol-4-ylmethyl)-4-(1H-indazole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 321253
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1n[nH]c2c1cccc2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H20N6O2/c24-13-9-22(8-12-7-18-11-19-12)5-6-23(10-13)17(25)16-14-3-1-2-4-15(14)20-21-16/h1-4,7,11,13,24H,5-6,8-10H2,(H,18,19)(H,20,21)
• InChIKey: ZACYCKFSQYCIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-(1H-indazole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-(1H-indazole-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-(1H-indazol-3-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 10.1939335
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9678394
• LogD (pH = 7.4): -0.162911
• Log P: -0.11558994
• 摩尔折射率: 93.6307 cm^3
• 极化性: 36.361176 Å^3
• 极化表面积: 101.14 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: 5
• 质子供体: 3
• Log P: -1.69
• LOG S: -1.55
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 3