(3S,4S)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 528857
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)OC(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C15H25N3O3/c1-5-6-18-7-12(11(4)16-18)15(20)17-8-13(19)14(9-17)21-10(2)3/h7,10,13-14,19H,5-6,8-9H2,1-4H3/t13-,14-/m0/s1
• InChIKey: DCLWRJDJTVXVIL-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.770328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69397974
• LogD (pH = 7.4): 0.6941116
• Log P: 0.6941135
• 摩尔折射率: 91.5719 cm^3
• 极化性: 30.696249 Å^3
• 极化表面积: 67.59 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: -0.27
• LOG S: -2.43
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5