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

• ChemBase编号: 740941
• 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)C1CN(C(=O)c2cn(nc2)C)CCC1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O/c1-12-5-3-7-15-16(12)21-17(20-15)13-6-4-8-23(11-13)18(24)14-9-19-22(2)10-14/h3,5,7,9-10,13H,4,6,8,11H2,1-2H3,(H,20,21)
• InChIKey: PGNCHKTYXIFEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-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): 1.7057089
• LogD (pH = 7.4): 2.0406463
• Log P: 2.0474522
• 摩尔折射率: 103.8678 cm^3
• 极化性: 35.885963 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: 1.1
• LOG S: -2.5
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2