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

• ChemBase编号: 535012
• 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)C1CCN(C(=O)C(n2ncc(c2)C)C)CC1
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C20H25N5O/c1-13-11-21-25(12-13)15(3)20(26)24-9-7-16(8-10-24)19-22-17-6-4-5-14(2)18(17)23-19/h4-6,11-12,15-16H,7-10H2,1-3H3,(H,22,23)
• InChIKey: GZKJMOQNZGXKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 4-methyl-2-{1-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-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): 2.4385881
• LogD (pH = 7.4): 2.7869067
• Log P: 2.7941308
• 摩尔折射率: 112.3853 cm^3
• 极化性: 39.787865 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: 2.88
• LOG S: -4.22
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3