[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase编号: 482794
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C16H21ClN6O/c1-21(10-15-19-18-11-23(15)7-8-24-3)9-13-16-12(17)5-4-6-14(16)22(2)20-13/h4-6,11H,7-10H2,1-3H3
• InChIKey: CKYDGEILYANTQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7472319
• LogD (pH = 7.4): 0.9392258
• Log P: 0.9423155
• 摩尔折射率: 107.1652 cm^3
• 极化性: 36.995934 Å^3

Provided by Chembridge

• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.26