(3S,4S)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 835941
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCCCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1)CC(C)C
• InChI: InChI=1S/C19H32N4O2/c1-4-23-16(11-15(20-23)10-14(2)3)19(25)22-12-17(18(24)13-22)21-8-6-5-7-9-21/h11,14,17-18,24H,4-10,12-13H2,1-3H3/t17-,18-/m0/s1
• InChIKey: GOKFQCLOWHZIRZ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(1-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8543403
• LogD (pH = 7.4): 0.91508496
• Log P: 1.666319
• 摩尔折射率: 110.6521 cm^3
• 极化性: 38.13425 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.2
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5