(butan-2-yl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 838117
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(CC)C)Cc1ccncc1)C
• InChI: InChI=1S/C18H26N4/c1-5-11-22-14-18(16(4)20-22)13-21(15(3)6-2)12-17-7-9-19-10-8-17/h5,7-10,14-15H,1,6,11-13H2,2-4H3
• InChIKey: CLFLBUIAKIMDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24989595
• LogD (pH = 7.4): 2.019852
• Log P: 3.0078287
• 摩尔折射率: 103.4054 cm^3
• 极化性: 35.47138 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.39
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8