4-chloro-1-methyl-3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 501730
• 分子式: C17H17ClN4
• 平均质量: 312.79668
• 单一同位素质量: 312.11417424
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(C1)c1ncccc1
• Canonical SMILES: Clc1cccc2c1c(CN1CC(C1)c1ccccn1)nn2C
• InChI: InChI=1S/C17H17ClN4/c1-21-16-7-4-5-13(18)17(16)15(20-21)11-22-9-12(10-22)14-6-2-3-8-19-14/h2-8,12H,9-11H2,1H3
• InChIKey: MRYPRUWFTKMBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[3-(2-pyridinyl)-1-azetidinyl]methyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5469669
• LogD (pH = 7.4): 2.5929844
• Log P: 2.6529746
• 摩尔折射率: 98.8352 cm^3
• 极化性: 35.065178 Å^3
• 极化表面积: 33.95 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: 2.08
• LOG S: -0.95
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3