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

• ChemBase编号: 316988
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1c(onc1C(C)C)[C@H]1N(Cc2nn(c3c2c(Cl)ccc3)C)CCC1
• Canonical SMILES: CC(c1noc(n1)[C@@H]1CCCN1Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C18H22ClN5O/c1-11(2)17-20-18(25-22-17)15-8-5-9-24(15)10-13-16-12(19)6-4-7-14(16)23(3)21-13/h4,6-7,11,15H,5,8-10H2,1-3H3/t15-/m0/s1
• InChIKey: XXCHGMCQUJQXOC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-3-{[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1-methylindazole
• 别名: 4-chloro-3-{[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-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): 3.5848944
• LogD (pH = 7.4): 4.0170355
• Log P: 4.0265837
• 摩尔折射率: 109.7822 cm^3
• 极化性: 38.429474 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: 2.59
• LOG S: -3.03
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4