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

• ChemBase编号: 437969
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cn(nc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H25N5O/c1-13(2)25-12-16(10-21-25)20(26)24-9-5-7-15(11-24)19-22-17-8-4-6-14(3)18(17)23-19/h4,6,8,10,12-13,15H,5,7,9,11H2,1-3H3,(H,22,23)
• InChIKey: YLFGYEDMZISRKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4790936
• LogD (pH = 7.4): 2.8140292
• Log P: 2.820835
• 摩尔折射率: 113.0352 cm^3
• 极化性: 39.571472 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.98
• LOG S: -3.45
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3