2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 604512
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C(c2nc3c(n2C)cccc3)CCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H21N5O2S/c1-3-21-12-13(11-18-21)25(23,24)22-10-6-9-16(22)17-19-14-7-4-5-8-15(14)20(17)2/h4-5,7-8,11-12,16H,3,6,9-10H2,1-2H3
• InChIKey: GTRMETAZEJFCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(1-ethylpyrazol-4-ylsulfonyl)pyrrolidin-2-yl]-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• Log P: 1.7366244
• 摩尔折射率: 106.6944 cm^3
• 极化性: 38.33085 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.660105
• LogD (pH = 7.4): 1.7355645

Provided by Chembridge

• Log P: 2.19
• LOG S: -3.69
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0