(2,1,3-benzoxadiazol-4-ylmethyl)({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine

• ChemBase编号: 610669
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1c2c(non2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H17N5O/c1-20(9-14-11-5-3-6-12(11)16-17-14)8-10-4-2-7-13-15(10)19-21-18-13/h2,4,7H,3,5-6,8-9H2,1H3,(H,16,17)
• InChIKey: NGFJSLYSSRMSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47381166
• LogD (pH = 7.4): 1.9455997
• Log P: 2.1465735
• 摩尔折射率: 81.368 cm^3
• 极化性: 31.055271 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.43
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4