1-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 454207
• 分子式: C14H20ClN5
• 平均质量: 293.7951
• 单一同位素质量: 293.14072335
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(c(n[nH]2)C)Cl)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)Cc1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C14H20ClN5/c1-9-6-10(2)20(18-9)12-4-5-19(7-12)8-13-14(15)11(3)16-17-13/h6,12H,4-5,7-8H2,1-3H3,(H,16,17)
• InChIKey: ZRYYZDBGLXEYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.74333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09660364
• LogD (pH = 7.4): 1.2924958
• Log P: 1.3829569
• 摩尔折射率: 92.8621 cm^3
• 极化性: 30.66526 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.28
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3