1-(4-{5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 351221
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H24N6O2/c1-14-21-17-6-3-4-7-19(17)26(14)13-16-12-18(23-22-16)20(28)25-9-5-8-24(10-11-25)15(2)27/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: MUAJJITZFORMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-({3-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.92

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.492408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28044385
• LogD (pH = 7.4): 0.3477813
• Log P: 0.37271944
• 摩尔折射率: 106.1699 cm^3
• 极化性: 40.78429 Å^3
• 极化表面积: 87.12 Å^2