2-[5-(2H-indazol-2-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 547807
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nn1CCO)CC1CCN(CC1)C)Cn1nc2c(c1)cccc2
• Canonical SMILES: OCCn1nc(nc1Cn1cc2c(n1)cccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C19H26N6O/c1-23-8-6-15(7-9-23)12-18-20-19(25(22-18)10-11-26)14-24-13-16-4-2-3-5-17(16)21-24/h2-5,13,15,26H,6-12,14H2,1H3
• InChIKey: JZXDBHXUCWTRAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.386414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4850863
• LogD (pH = 7.4): 0.20073272
• Log P: 1.7318417
• 摩尔折射率: 124.2748 cm^3
• 极化性: 39.756577 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.16
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6