4-chloro-1-methyl-3-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 832723
• 分子式: C17H21ClN6
• 平均质量: 344.84184
• 单一同位素质量: 344.15162238
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H21ClN6/c1-11-19-17(21-20-11)12-6-8-24(9-7-12)10-14-16-13(18)4-3-5-15(16)23(2)22-14/h3-5,12H,6-10H2,1-2H3,(H,19,20,21)
• InChIKey: JRPBRFLOMJXBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.644086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90299016
• LogD (pH = 7.4): 2.4304535
• Log P: 2.6689217
• 摩尔折射率: 107.8372 cm^3
• 极化性: 37.324665 Å^3
• 极化表面积: 62.63 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: 1.85
• LOG S: -2.29
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3