(2,1,3-benzoxadiazol-5-ylmethyl)[(5-tert-butyl-1H-pyrazol-3-yl)methyl]methylamine

• ChemBase编号: 843149
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(non1)ccc(c2)CN(Cc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H21N5O/c1-16(2,3)15-8-12(17-18-15)10-21(4)9-11-5-6-13-14(7-11)20-22-19-13/h5-8H,9-10H2,1-4H3,(H,17,18)
• InChIKey: IOFUPBJBANLGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)[(5-tert-butyl-1H-pyrazol-3-yl)methyl]methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[(5-tert-butyl-1H-pyrazol-3-yl)methyl]methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)[(5-tert-butyl-1H-pyrazol-3-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 13.915054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4897237
• LogD (pH = 7.4): 2.735659
• Log P: 2.8398516
• 摩尔折射率: 86.9987 cm^3
• 极化性: 33.705036 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.03
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5