3-cyclopropyl-5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 549647
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1[nH]nc(c1)C1CC1)OC
• InChI: InChI=1S/C19H23N3O3/c1-24-14-5-6-18(25-2)15(9-14)13-7-8-22(11-13)19(23)17-10-16(20-21-17)12-3-4-12/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,20,21)
• InChIKey: AOGRCICEVHMTMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.686987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9957043
• LogD (pH = 7.4): 1.9936382
• Log P: 1.9958215
• 摩尔折射率: 95.5194 cm^3
• 极化性: 35.972626 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: 1.86
• LOG S: -3.27
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5