{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 360383
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C14H24N4O/c1-10(2)6-12-7-13(17(3)16-12)14(19)18-5-4-11(8-15)9-18/h7,10-11H,4-6,8-9,15H2,1-3H3
• InChIKey: RXVPLMFOYBQTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-3-yl}methanamine
• 别名: ({1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5579586
• LogD (pH = 7.4): -1.843593
• Log P: 0.4513598
• 摩尔折射率: 87.5787 cm^3
• 极化性: 29.031199 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.01
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4