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

• ChemBase编号: 380096
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(CC1)CCn1nccc1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H23N5O/c1-14-21-17-4-3-16(13-18(17)22-14)19(25)23-10-5-15(6-11-23)7-12-24-9-2-8-20-24/h2-4,8-9,13,15H,5-7,10-12H2,1H3,(H,21,22)
• InChIKey: SUPXYEJQNFLKJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.204144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4631412
• LogD (pH = 7.4): 1.7403574
• Log P: 1.7455194
• 摩尔折射率: 108.2014 cm^3
• 极化性: 37.724693 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: 0.7
• LOG S: -2.26
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4