2-[3-(1H-indol-3-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 652262
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CCO)CN1CCN(CCC1)C
• Canonical SMILES: OCCn1nc(nc1CN1CCCN(CC1)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H26N6O/c1-23-7-4-8-24(10-9-23)14-18-21-19(22-25(18)11-12-26)16-13-20-17-6-3-2-5-15(16)17/h2-3,5-6,13,20,26H,4,7-12,14H2,1H3
• InChIKey: PXNCAEXTFNBSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-indol-3-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(1H-indol-3-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{3-(1H-indol-3-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 13.2356615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7080393
• LogD (pH = 7.4): 0.015276406
• Log P: 1.4545135
• 摩尔折射率: 125.7106 cm^3
• 极化性: 41.19669 Å^3
• 极化表面积: 73.21 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: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.98
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 5