4-chloro-3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1-methyl-1H-indazole

• ChemBase编号: 518204
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: n1(C2CN(Cc3nn(c4c3c(Cl)ccc4)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H20ClN5/c1-11-7-12(2)23(19-11)13-8-22(9-13)10-15-17-14(18)5-4-6-16(17)21(3)20-15/h4-7,13H,8-10H2,1-3H3
• InChIKey: ZNHDZEJAZBQXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-1-methylindazole
• 别名: 4-chloro-3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-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): 2.1742234
• LogD (pH = 7.4): 2.4897077
• Log P: 2.4956517
• 摩尔折射率: 114.5492 cm^3
• 极化性: 36.284573 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.95
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3