(3S,4R)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 325329
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C)C(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-5-22-16(10-15(20-22)12(2)3)19(24)21-8-6-14(17(23)11-21)18-13(4)7-9-25-18/h7,9-10,12,14,17,23H,5-6,8,11H2,1-4H3/t14-,17-/m1/s1
• InChIKey: WIMNTKCXJFZPPD-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0512729
• LogD (pH = 7.4): 3.0513408
• Log P: 3.0513418
• 摩尔折射率: 112.3086 cm^3
• 极化性: 38.144775 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.38
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4