3-propyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 863290
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(C(=O)N2[C@H](CN3CCCC3)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-2-6-13-11-15(18-17-13)16(21)20-10-5-7-14(20)12-19-8-3-4-9-19/h11,14H,2-10,12H2,1H3,(H,17,18)/t14-/m0/s1
• InChIKey: PQZIUXOSYQOAPE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-propyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• 别名: 3-propyl-5-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.813033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4509366
• LogD (pH = 7.4): 0.20784688
• Log P: 1.3665531
• 摩尔折射率: 85.0854 cm^3
• 极化性: 32.06493 Å^3
• 极化表面积: 52.23 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: 2.17
• LOG S: -3.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5