5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole

• ChemBase编号: 727136
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: c1(c2n(cnc2c2ccccc2)C[C@@H]2NCCC2)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1c1n(cnc1c1ccccc1)C[C@H]1CCCN1)Cl)C
• InChI: InChI=1S/C19H22ClN5/c1-13-16(19(20)24(2)23-13)18-17(14-7-4-3-5-8-14)22-12-25(18)11-15-9-6-10-21-15/h3-5,7-8,12,15,21H,6,9-11H2,1-2H3/t15-/m1/s1
• InChIKey: SGSRBAGLHXUNBG-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole
• IUPAC传统名: 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]imidazole
• 别名: 5-chloro-1,3-dimethyl-4-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6382724
• LogD (pH = 7.4): -0.42974773
• Log P: 2.6582007
• 摩尔折射率: 111.9238 cm^3
• 极化性: 41.23863 Å^3
• 极化表面积: 47.67 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: 2.48
• LOG S: -2.9
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4