(2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

• ChemBase编号: 383010
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c2c(non2)ccc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cccc2c1non2
• InChI: InChI=1S/C18H25N5O2/c1-5-23-14(3)16(13(2)19-23)12-22(9-10-24-4)11-15-7-6-8-17-18(15)21-25-20-17/h6-8H,5,9-12H2,1-4H3
• InChIKey: ZTNAWYIVDMIBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25492582
• LogD (pH = 7.4): 1.4840915
• Log P: 2.0577624
• 摩尔折射率: 109.7268 cm^3
• 极化性: 37.918423 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.83
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8