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

• ChemBase编号: 746810
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1[C@H](c2nc(no2)C)CCC1
• Canonical SMILES: Cc1noc(n1)[C@@H]1CCCN1Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H18ClN5O/c1-10-18-16(23-20-10)14-7-4-8-22(14)9-12-15-11(17)5-3-6-13(15)21(2)19-12/h3,5-6,14H,4,7-9H2,1-2H3/t14-/m0/s1
• InChIKey: WUDGDIVYHMLWDQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-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): 2.3714435
• LogD (pH = 7.4): 2.8304262
• Log P: 2.8409522
• 摩尔折射率: 100.5808 cm^3
• 极化性: 34.752407 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.07
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3