3-amino-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 856142
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(C1)(N)C(=O)O)C
• InChI: InChI=1S/C13H20N4O2/c1-3-5-17-8-11(10(2)15-17)7-16-6-4-13(14,9-16)12(18)19/h3,8H,1,4-7,9,14H2,2H3,(H,18,19)
• InChIKey: XVECDPZPMKVQDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9494651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3936386
• LogD (pH = 7.4): -2.2972198
• Log P: -2.2948494
• 摩尔折射率: 83.8991 cm^3
• 极化性: 28.073088 Å^3
• 极化表面积: 84.38 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.37
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 5