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

• ChemBase编号: 756936
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(c(n(nc1)C)C1CC1)CN(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(Cc1cnn(c1C1CC1)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H27N5/c1-22(11-14-10-19-23(2)18(14)13-8-9-13)12-17-15-6-4-3-5-7-16(15)20-21-17/h10,13H,3-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: UNAGXBWXAYEJNH-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}[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.422965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6801683
• LogD (pH = 7.4): 2.6833084
• Log P: 2.7368789
• 摩尔折射率: 105.7397 cm^3
• 极化性: 35.381104 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.21
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5