(butan-2-yl)[(5-tert-butyl-1H-pyrazol-3-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 389600
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1([nH]nc(c1)CN(Cc1ccncc1)C(CC)C)C(C)(C)C
• Canonical SMILES: CCC(N(Cc1ccncc1)Cc1cc([nH]n1)C(C)(C)C)C
• InChI: InChI=1S/C18H28N4/c1-6-14(2)22(12-15-7-9-19-10-8-15)13-16-11-17(21-20-16)18(3,4)5/h7-11,14H,6,12-13H2,1-5H3,(H,20,21)
• InChIKey: CHYYZFRUQCXIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(5-tert-butyl-1H-pyrazol-3-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• Acid pKa: 13.914814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5846816
• LogD (pH = 7.4): 3.2190175
• Log P: 3.5680618
• 摩尔折射率: 92.4564 cm^3
• 极化性: 35.7095 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -1.91
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7