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

• ChemBase编号: 852398
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2nn(cc2)C)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O/c1-12-4-3-5-14-16(12)20-17(19-14)13-6-10-23(11-7-13)18(24)15-8-9-22(2)21-15/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: KYLNMTNHBKVKKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9219474
• LogD (pH = 7.4): 2.2701724
• Log P: 2.277395
• 摩尔折射率: 103.6498 cm^3
• 极化性: 35.890182 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.93
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2