5-methyl-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indazole

• ChemBase编号: 709372
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(n[nH]c2c1cc(cc2)C)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H22N6/c1-14-4-5-16-15(12-14)17(22-21-16)13-23-8-3-9-24(11-10-23)18-19-6-2-7-20-18/h2,4-7,12H,3,8-11,13H2,1H3,(H,21,22)
• InChIKey: ZIYXCTGPWRAAST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.972018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3231616
• LogD (pH = 7.4): 1.9889251
• Log P: 2.3860729
• 摩尔折射率: 97.1591 cm^3
• 极化性: 37.208103 Å^3
• 极化表面积: 60.94 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: 2.14
• LOG S: -4.28
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3