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

• ChemBase编号: 374215
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1n(c2ncccn2)ccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C19H24N6/c1-24(14-18-16-8-3-2-4-9-17(16)22-23-18)13-15-7-5-12-25(15)19-20-10-6-11-21-19/h5-7,10-12H,2-4,8-9,13-14H2,1H3,(H,22,23)
• InChIKey: RSDZZWPNWLKAIR-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){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 15.422962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9717388
• LogD (pH = 7.4): 3.2181532
• Log P: 3.3224835
• 摩尔折射率: 110.7334 cm^3
• 极化性: 37.625916 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.61
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5