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

• ChemBase编号: 702876
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(18-11-17(23-24-18)14-7-8-14)25-9-3-4-13(12-25)10-19-21-15-5-1-2-6-16(15)22-19/h1-2,5-6,11,13-14H,3-4,7-10,12H2,(H,21,22)(H,23,24)
• InChIKey: VGGYKDUSTAHYAP-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]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-({1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.68419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1169384
• LogD (pH = 7.4): 2.3459547
• Log P: 2.35217
• 摩尔折射率: 100.1309 cm^3
• 极化性: 38.92066 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: 2.38
• LOG S: -3.78
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4