3-[(dimethylamino)methyl]-1-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 594333
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(ncc(c1)CN1CC(CC1)(CN(C)C)O)c1ccc(cc1)C(C)C
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cnn(c1)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H30N4O/c1-16(2)18-5-7-19(8-6-18)24-13-17(11-21-24)12-23-10-9-20(25,15-23)14-22(3)4/h5-8,11,13,16,25H,9-10,12,14-15H2,1-4H3
• InChIKey: ATRSYYLRVIKVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.002649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0534885
• LogD (pH = 7.4): 0.35100994
• Log P: 2.4459834
• 摩尔折射率: 103.9208 cm^3
• 极化性: 40.548798 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.65
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6