3,5-dimethyl-1-[1-(1-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole

• ChemBase编号: 841117
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2n(ccn2)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C14H19N5O/c1-10-8-11(2)19(16-10)12-4-6-18(9-12)14(20)13-15-5-7-17(13)3/h5,7-8,12H,4,6,9H2,1-3H3
• InChIKey: LEXRRQLVYOWXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[1-(1-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-3-yl]pyrazole
• 别名: 3,5-dimethyl-1-{1-[(1-methyl-1H-imidazol-2-yl)carbonyl]pyrrolidin-3-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25829485
• LogD (pH = 7.4): 0.2626478
• Log P: 0.26270345
• 摩尔折射率: 87.5587 cm^3
• 极化性: 28.337204 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.66
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2