4-chloro-3-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-indazole

• ChemBase编号: 835861
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(Cc2noc(c2)C2CC2)ccn1
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nccn1Cc1noc(c1)C1CC1
• InChI: InChI=1S/C18H16ClN5O/c1-23-14-4-2-3-13(19)16(14)17(21-23)18-20-7-8-24(18)10-12-9-15(25-22-12)11-5-6-11/h2-4,7-9,11H,5-6,10H2,1H3
• InChIKey: FWUHZWHLBGFQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl}-1-methylindazole
• 别名: 4-chloro-3-{1-[(5-cyclopropylisoxazol-3-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2569551
• LogD (pH = 7.4): 3.332602
• Log P: 3.333676
• 摩尔折射率: 116.5505 cm^3
• 极化性: 37.427845 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4