5,6-dimethyl-1-{[3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 843040
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2C(C=CC2)CCC)n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: CCCC1C=CCN1C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C21H25N5O/c1-4-6-17-7-5-8-26(17)21(27)19-11-16(23-24-19)12-25-13-22-18-9-14(2)15(3)10-20(18)25/h5,7,9-11,13,17H,4,6,8,12H2,1-3H3,(H,23,24)
• InChIKey: OMSFXJSYKQQGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-1-{[3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5,6-dimethyl-1-{[5-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-2H-pyrazol-3-yl]methyl}-1,3-benzodiazole
• 别名: 5,6-dimethyl-1-({3-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.443079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2945173
• LogD (pH = 7.4): 3.8542092
• Log P: 3.8818808
• 摩尔折射率: 108.5183 cm^3
• 极化性: 41.097427 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.63
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5