[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](propyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 781216
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: n1(nc(c(c1C)CN(Cc1cnccc1)CCC)C)C(C)(C)C
• Canonical SMILES: CCCN(Cc1c(C)nn(c1C)C(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C19H30N4/c1-7-11-22(13-17-9-8-10-20-12-17)14-18-15(2)21-23(16(18)3)19(4,5)6/h8-10,12H,7,11,13-14H2,1-6H3
• InChIKey: ASSCOHZUJFRIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](propyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl](propyl)(pyridin-3-ylmethyl)amine
• 别名: N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6098481
• LogD (pH = 7.4): 2.3783693
• Log P: 3.113525
• 摩尔折射率: 108.7792 cm^3
• 极化性: 37.39021 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.1
• LOG S: -1.83
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7