2-methyl-6-{4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase编号: 827986
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: n1c([nH]c2c1ccc(C(=O)N1CCC(c3c(cn[nH]3)CCc3ccccc3)CC1)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(n2)C)N1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C25H27N5O/c1-17-27-22-10-9-20(15-23(22)28-17)25(31)30-13-11-19(12-14-30)24-21(16-26-29-24)8-7-18-5-3-2-4-6-18/h2-6,9-10,15-16,19H,7-8,11-14H2,1H3,(H,26,29)(H,27,28)
• InChIKey: HIBFXAJJOWRVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-{4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-3H-1,3-benzodiazole
• 别名: 2-methyl-6-({4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.358667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0579383
• LogD (pH = 7.4): 3.6176977
• Log P: 3.6343443
• 摩尔折射率: 123.0467 cm^3
• 极化性: 47.260323 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 3.25
• LOG S: -7.02
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5