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

• ChemBase编号: 530204
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n1n(c(cc1CN(Cc1n[nH]c2c1CCCCC2)C)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1cc(n(n1)C)C
• InChI: InChI=1S/C16H25N5/c1-12-9-13(19-21(12)3)10-20(2)11-16-14-7-5-4-6-8-15(14)17-18-16/h9H,4-8,10-11H2,1-3H3,(H,17,18)
• InChIKey: FKMQKPLCOJRYLV-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}[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(1,5-dimethylpyrazol-3-yl)methyl]methylamine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-3-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.422961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0125728
• LogD (pH = 7.4): 2.386937
• Log P: 2.3945813
• 摩尔折射率: 98.0241 cm^3
• 极化性: 32.428196 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.6
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4