[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 583667
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Clc1cccc2c1c(CN(Cc1ccccn1)CC1CCCO1)nn2C
• InChI: InChI=1S/C20H23ClN4O/c1-24-19-9-4-8-17(21)20(19)18(23-24)14-25(13-16-7-5-11-26-16)12-15-6-2-3-10-22-15/h2-4,6,8-10,16H,5,7,11-14H2,1H3
• InChIKey: DEDHAHSLQCYJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4550142
• LogD (pH = 7.4): 3.0377843
• Log P: 3.0537586
• 摩尔折射率: 114.3026 cm^3
• 极化性: 41.352703 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -2.38
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6