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

• ChemBase编号: 591864
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C14H21N5/c1-10-6-11(2)19(17-10)13-4-5-18(7-13)8-14-12(3)15-9-16-14/h6,9,13H,4-5,7-8H2,1-3H3,(H,15,16)
• InChIKey: BYGAGLBVVXUWPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0950935
• LogD (pH = 7.4): -0.25485066
• Log P: 0.35625815
• 摩尔折射率: 87.3247 cm^3
• 极化性: 28.755474 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: 0.86
• LOG S: -0.82
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3