methyl (2S)-2-cyclopropyl-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)acetate

• ChemBase编号: 363556
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(c(nn(c1)CC=C)C)CN[C@@H](C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](C1CC1)NCc1cn(nc1C)CC=C
• InChI: InChI=1S/C14H21N3O2/c1-4-7-17-9-12(10(2)16-17)8-15-13(11-5-6-11)14(18)19-3/h4,9,11,13,15H,1,5-8H2,2-3H3/t13-/m0/s1
• InChIKey: QCGZJJVWISQGGI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-cyclopropyl-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)acetate
• IUPAC传统名: methyl (2S)-2-cyclopropyl-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)acetate
• 别名: methyl (2S)-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}(cyclopropyl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.021043
• LogD (pH = 7.4): 1.4297402
• Log P: 1.4384856
• 摩尔折射率: 84.5046 cm^3
• 极化性: 28.632553 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.44
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8