{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 490070
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1cc(C)c(cc1CN(Cc1ccccn1)CC1CCCO1)Cn1cncn1
• InChI: InChI=1S/C23H29N5O/c1-18-10-19(2)21(13-28-17-24-16-26-28)11-20(18)12-27(15-23-7-5-9-29-23)14-22-6-3-4-8-25-22/h3-4,6,8,10-11,16-17,23H,5,7,9,12-15H2,1-2H3
• InChIKey: ARQQBZDBBXZZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6617637
• LogD (pH = 7.4): 3.1806226
• Log P: 3.4141605
• 摩尔折射率: 127.5614 cm^3
• 极化性: 44.20903 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.44
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8