N-ethyl-2,2-dimethyl-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}oxan-4-amine

• ChemBase编号: 495445
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(C1CCOC(C1)(C)C)CC)C
• InChI: InChI=1S/C17H29N3O/c1-6-9-20-13-15(14(3)18-20)12-19(7-2)16-8-10-21-17(4,5)11-16/h6,13,16H,1,7-12H2,2-5H3
• InChIKey: XFCYIJQUYMHBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,2-dimethyl-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}oxan-4-amine
• IUPAC传统名: N-ethyl-2,2-dimethyl-N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}oxan-4-amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-ethyl-2,2-dimethyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0801173
• LogD (pH = 7.4): 0.39192936
• Log P: 2.2202685
• 摩尔折射率: 99.5394 cm^3
• 极化性: 34.088028 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.27
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6