1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 443524
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-12-9-13(2)23(20-12)14-7-8-21(10-14)17(24)11-22-16-6-4-3-5-15(16)19-18(22)25/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,19,25)
• InChIKey: XGBJTTMOAJSHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.872923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8147478
• LogD (pH = 7.4): 0.8174795
• Log P: 0.81751585
• 摩尔折射率: 106.1111 cm^3
• 极化性: 35.239098 Å^3
• 极化表面积: 70.47 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: 1.48
• LOG S: -2.94
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 3