[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 829112
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)CC1COCCO1
• InChI: InChI=1S/C15H20ClN3O2/c1-18(8-11-10-20-6-7-21-11)9-13-15-12(16)4-3-5-14(15)19(2)17-13/h3-5,11H,6-10H2,1-2H3
• InChIKey: LNLCLLAGTGRZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14575318
• LogD (pH = 7.4): 1.6313599
• Log P: 1.8411882
• 摩尔折射率: 93.9026 cm^3
• 极化性: 33.349007 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.2
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4