(2S)-2-(methoxymethyl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 660677
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(NC(=O)N2[C@H](COC)CCC2)n(ncc1C)C(CC)CC
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1c(C)cnn1C(CC)CC
• InChI: InChI=1S/C16H28N4O2/c1-5-13(6-2)20-15(12(3)10-17-20)18-16(21)19-9-7-8-14(19)11-22-4/h10,13-14H,5-9,11H2,1-4H3,(H,18,21)/t14-/m0/s1
• InChIKey: ZKDOYTUVAFKLRR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(methoxymethyl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(methoxymethyl)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]pyrrolidine-1-carboxamide
• 别名: (2S)-N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.740926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5923002
• LogD (pH = 7.4): 2.5923512
• Log P: 2.5923522
• 摩尔折射率: 99.0591 cm^3
• 极化性: 33.230965 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6