1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-3-phenylpyrrolidin-3-ol

• ChemBase编号: 741304
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2CC(CC2)(c2ccccc2)O)ncc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)N1CCC(C1)(O)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-4-26-16(3)19(15(2)24-26)18-10-12-22-20(23-18)25-13-11-21(27,14-25)17-8-6-5-7-9-17/h5-10,12,27H,4,11,13-14H2,1-3H3
• InChIKey: BHIMQPHCSROREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]-3-phenylpyrrolidin-3-ol
• 别名: 1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-3-phenyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.649837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8890986
• LogD (pH = 7.4): 2.8915505
• Log P: 2.8915823
• 摩尔折射率: 118.6154 cm^3
• 极化性: 41.424095 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.94
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4