1-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 458481
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1(C2CN(C(=O)c3n[nH]c(c3)Cn3cnc4c3cccc4)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H21N7O/c1-13-7-14(2)27(24-13)16-10-25(11-16)20(28)18-8-15(22-23-18)9-26-12-21-17-5-3-4-6-19(17)26/h3-8,12,16H,9-11H2,1-2H3,(H,22,23)
• InChIKey: XHVXVWDZEJOOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-({5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• 别名: 1-[(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.485411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2766224
• LogD (pH = 7.4): 1.5552293
• Log P: 1.5644356
• 摩尔折射率: 116.9773 cm^3
• 极化性: 40.36973 Å^3
• 极化表面积: 84.63 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: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.2
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4