2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 340888
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H21N5O/c25-19(17-10-16(22-23-17)12-7-8-12)24-9-3-4-13(11-24)18-20-14-5-1-2-6-15(14)21-18/h1-2,5-6,10,12-13H,3-4,7-9,11H2,(H,20,21)(H,22,23)
• InChIKey: JOYMATLVALDEKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.69

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.042827
• LogD (pH = 7.4): 2.2360916
• Log P: 2.2415223
• 摩尔折射率: 95.4788 cm^3
• 极化性: 37.077797 Å^3
• 极化表面积: 77.67 Å^2