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

• ChemBase编号: 785173
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCn2ncc(c2)C)CCC1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-14-11-20-24(12-14)10-8-18(25)23-9-4-5-15(13-23)19-21-16-6-2-3-7-17(16)22-19/h2-3,6-7,11-12,15H,4-5,8-10,13H2,1H3,(H,21,22)
• InChIKey: RVEPVKPVEJYPOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7275305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9061627
• LogD (pH = 7.4): 2.1016169
• Log P: 2.1048653
• 摩尔折射率: 107.3956 cm^3
• 极化性: 38.023342 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: 2.28
• LOG S: -3.61
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4