4-methyl-2-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 687782
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H25N5O/c1-12(2)16-10-17(24-23-16)20(26)25-9-5-7-14(11-25)19-21-15-8-4-6-13(3)18(15)22-19/h4,6,8,10,12,14H,5,7,9,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: FHAKXXPLTLKCPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.720939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8768137
• LogD (pH = 7.4): 3.20985
• Log P: 3.2186697
• 摩尔折射率: 102.3222 cm^3
• 极化性: 39.573265 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.44
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3