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

• ChemBase编号: 754915
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C14H24N4O/c1-10(2)8-18-5-4-12(9-18)7-15-14(19)13-6-11(3)16-17-13/h6,10,12H,4-5,7-9H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: MBGQAGWSRDTSCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.597498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7199476
• LogD (pH = 7.4): -1.7447579
• Log P: 0.119832925
• 摩尔折射率: 77.503 cm^3
• 极化性: 29.111612 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.73
• LOG S: -1.75
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5