1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 429671
• 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)CCn2nccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)CCn1nccc1C
• InChI: InChI=1S/C20H25N5O/c1-14-5-3-7-17-19(14)23-20(22-17)16-6-4-11-24(13-16)18(26)9-12-25-15(2)8-10-21-25/h3,5,7-8,10,16H,4,6,9,11-13H2,1-2H3,(H,22,23)
• InChIKey: VRSQPEMMXZREEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 4-methyl-2-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9623106
• LogD (pH = 7.4): 2.297616
• Log P: 2.3044267
• 摩尔折射率: 112.5453 cm^3
• 极化性: 39.78705 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: 2.74
• LOG S: -4.1
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4