(1S,4S)-2-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 626625
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H20ClN3O3/c1-24-14-4-5-17(15(19)8-14)25-10-12-7-16(21-20-12)18(23)22-9-11-2-3-13(22)6-11/h4-5,7-8,11,13H,2-3,6,9-10H2,1H3,(H,20,21)/t11-,13-/m0/s1
• InChIKey: DESLQGJYZVMODF-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 10.079444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6960096
• LogD (pH = 7.4): 2.6951368
• Log P: 2.696022
• 摩尔折射率: 95.0187 cm^3
• 极化性: 36.145535 Å^3
• 极化表面积: 67.45 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: 2.62
• LOG S: -4.08
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4