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

• ChemBase编号: 518639
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: n1c(noc1C1CCN(Cc2nn(c3c2c(Cl)ccc3)C)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C19H24ClN5O/c1-12(2)18-21-19(26-23-18)13-7-9-25(10-8-13)11-15-17-14(20)5-4-6-16(17)24(3)22-15/h4-6,12-13H,7-11H2,1-3H3
• InChIKey: FDGXYAHFQZXADT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5878198
• LogD (pH = 7.4): 3.8892126
• Log P: 4.01062
• 摩尔折射率: 114.7932 cm^3
• 极化性: 40.192635 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.46
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4