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

• ChemBase编号: 507113
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N2C(CC2)c2ccccc2)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: O=C(N1CCC1c1ccccc1)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H21N5O/c1-15-23-18-9-5-6-10-21(18)27(15)14-17-13-19(25-24-17)22(28)26-12-11-20(26)16-7-3-2-4-8-16/h2-10,13,20H,11-12,14H2,1H3,(H,24,25)
• InChIKey: DLOOWERPQMGDQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2582538
• LogD (pH = 7.4): 2.886176
• Log P: 2.9114208
• 摩尔折射率: 108.1624 cm^3
• 极化性: 41.805225 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4