{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(1-phenoxypropan-2-yl)amine

• ChemBase编号: 468115
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1[nH]c2c(c1CNC(COc1ccccc1)C)CCCCC2
• Canonical SMILES: CC(NCc1n[nH]c2c1CCCCC2)COc1ccccc1
• InChI: InChI=1S/C18H25N3O/c1-14(13-22-15-8-4-2-5-9-15)19-12-18-16-10-6-3-7-11-17(16)20-21-18/h2,4-5,8-9,14,19H,3,6-7,10-13H2,1H3,(H,20,21)
• InChIKey: OZGJMHTYFHKSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(1-phenoxypropan-2-yl)amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(1-phenoxypropan-2-yl)amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(1-methyl-2-phenoxyethyl)amine

理论计算性质

JChem

• Acid pKa: 15.423737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1700526
• LogD (pH = 7.4): 2.9042656
• Log P: 3.6387918
• 摩尔折射率: 89.5569 cm^3
• 极化性: 34.627487 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.41
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6