[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 512018
• 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(Cc1ncccc1C)C
• Canonical SMILES: CN(Cc1cnn(c1C1CC1)C)Cc1ncccc1C
• InChI: InChI=1S/C16H22N4/c1-12-5-4-8-17-15(12)11-19(2)10-14-9-18-20(3)16(14)13-6-7-13/h4-5,8-9,13H,6-7,10-11H2,1-3H3
• InChIKey: UKHOOVHXJSFDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(5-cyclopropyl-1-methylpyrazol-4-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 摩尔折射率: 92.8219 cm^3
• 极化性: 31.124453 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8504345
• LogD (pH = 7.4): 1.9895331
• Log P: 2.0675273

Provided by Chembridge

• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -0.42