[4-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 369890
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(C1)Cc1ccc(cc1)CO)Cl)C
• InChI: InChI=1S/C19H26ClN3O/c1-3-18-17(19(20)22(2)21-18)12-23-9-8-16(11-23)10-14-4-6-15(13-24)7-5-14/h4-7,16,24H,3,8-13H2,1-2H3
• InChIKey: QBDIKQQXUIRGHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21818869
• LogD (pH = 7.4): 1.9731002
• Log P: 3.075257
• 摩尔折射率: 111.0529 cm^3
• 极化性: 38.217968 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.18
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6