1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine

• ChemBase编号: 306743
• 分子式: C9H15N3
• 平均质量: 165.2355
• 单一同位素质量: 165.1265975
• SMILES: n1[nH]c2c(c1CN)CCCCC2
• Canonical SMILES: NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C9H15N3/c10-6-9-7-4-2-1-3-5-8(7)11-12-9/h1-6,10H2,(H,11,12)
• InChIKey: UVLMQESMQZYYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine
• IUPAC传统名: 1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amine

登记号

• CAS号: 1185302-03-7
• MDL号: MFCD20502478

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5004252
• LogD (pH = 7.4): 0.13131547
• Log P: 1.1455866
• 摩尔折射率: 49.8113 cm^3
• 极化性: 18.820776 Å^3
• 极化表面积: 54.7 Å^2