(2R)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 546436
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(c(nn(c1)CC=C)C)CN1[C@@H](C(=O)N)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC[C@@H]1C(=O)N)C
• InChI: InChI=1S/C13H20N4O/c1-3-6-17-9-11(10(2)15-17)8-16-7-4-5-12(16)13(14)18/h3,9,12H,1,4-8H2,2H3,(H2,14,18)/t12-/m1/s1
• InChIKey: SGUCPVIRBLEZPL-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2R)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.861132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1880715
• LogD (pH = 7.4): 0.2894093
• Log P: 0.49391708
• 摩尔折射率: 82.4514 cm^3
• 极化性: 27.23208 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 0.55
• LOG S: -1.48
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5