4-chloro-1-methyl-3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 590142
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: Clc1cccc2c1c(CN1CCC(CC1)OCc1ccccn1)nn2C
• InChI: InChI=1S/C20H23ClN4O/c1-24-19-7-4-6-17(21)20(19)18(23-24)13-25-11-8-16(9-12-25)26-14-15-5-2-3-10-22-15/h2-7,10,16H,8-9,11-14H2,1H3
• InChIKey: YUBZLTSMMCJTEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8730928
• LogD (pH = 7.4): 2.3777032
• Log P: 2.5963557
• 摩尔折射率: 114.5234 cm^3
• 极化性: 41.35131 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.99
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5