1-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 501729
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H20N6O/c28-21(27-11-5-9-20(27)17-7-3-4-10-22-17)18-12-15(24-25-18)13-26-14-23-16-6-1-2-8-19(16)26/h1-4,6-8,10,12,14,20H,5,9,11,13H2,(H,24,25)
• InChIKey: ICUSAARQNZCNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-({5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• 别名: 1-[(3-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.453033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0223243
• LogD (pH = 7.4): 2.3120854
• Log P: 2.3217075
• 摩尔折射率: 105.7623 cm^3
• 极化性: 40.97749 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4