4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-methyl-1H-indazole

• ChemBase编号: 596584
• 分子式: C14H16ClF2N3
• 平均质量: 299.7467464
• 单一同位素质量: 299.10008165
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC(CC1)(F)F
• Canonical SMILES: Clc1cccc2c1c(CN1CCC(CC1)(F)F)nn2C
• InChI: InChI=1S/C14H16ClF2N3/c1-19-12-4-2-3-10(15)13(12)11(18-19)9-20-7-5-14(16,17)6-8-20/h2-4H,5-9H2,1H3
• InChIKey: XCPBUJFRVOGHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindazole
• 别名: 4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0286164
• LogD (pH = 7.4): 3.0589247
• Log P: 3.116621
• 摩尔折射率: 85.717 cm^3
• 极化性: 29.543724 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.98
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 2