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

• ChemBase编号: 306753
• 分子式: C10H17N3
• 平均质量: 179.26208
• 单一同位素质量: 179.14224756
• SMILES: n1[nH]c2c(c1CNC)CCCCC2
• Canonical SMILES: CNCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C10H17N3/c1-11-7-10-8-5-3-2-4-6-9(8)12-13-10/h11H,2-7H2,1H3,(H,12,13)
• InChIKey: SFPCZJNCDYVBQT-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}(methyl)amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methylamine

登记号

• CAS号: 910442-17-0
• MDL号: MFCD20502480

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1317649
• LogD (pH = 7.4): 0.5751593
• Log P: 1.5781671
• 摩尔折射率: 54.5859 cm^3
• 极化性: 20.663843 Å^3
• 极化表面积: 40.71 Å^2