[(4-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 386374
• 分子式: C18H25ClN4
• 平均质量: 332.8709
• 单一同位素质量: 332.1767745
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C18H25ClN4/c1-13-18(19)16(21-20-13)12-23-10-4-5-17(23)15-8-6-14(7-9-15)11-22(2)3/h6-9,17H,4-5,10-12H2,1-3H3,(H,20,21)
• InChIKey: UJPLQEAUXNJNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]dimethylamine
• 别名: (4-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}benzyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 13.742928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7294441
• LogD (pH = 7.4): 1.3102596
• Log P: 3.005677
• 摩尔折射率: 97.9284 cm^3
• 极化性: 37.44074 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.09
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5