[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 534038
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(c(n(nc1)C)C1CC1)CN(C(c1ccncc1)C)C
• Canonical SMILES: CN(C(c1ccncc1)C)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C16H22N4/c1-12(13-6-8-17-9-7-13)19(2)11-15-10-18-20(3)16(15)14-4-5-14/h6-10,12,14H,4-5,11H2,1-3H3
• InChIKey: LCTKHEUPCMJBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(5-cyclopropyl-1-methylpyrazol-4-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3767279
• LogD (pH = 7.4): 1.3520684
• Log P: 1.889209
• 摩尔折射率: 92.7217 cm^3
• 极化性: 31.200703 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 1.7
• LOG S: -0.32
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5