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

• ChemBase编号: 523317
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCc2n[nH]c(c2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H25N5O/c1-13-14(2)23-24-16(13)9-10-19(26)25-11-5-6-15(12-25)20-21-17-7-3-4-8-18(17)22-20/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: HOQWUECXCKYEMV-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-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• 别名: 2-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2231688
• LogD (pH = 7.4): 2.4187376
• Log P: 2.4219875
• 摩尔折射率: 102.0301 cm^3
• 极化性: 39.786118 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.81
• LOG S: -4.16
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4