3-(1H-1,3-benzodiazol-2-yl)-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 432917
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C20H24N6O/c1-25-18(11-17(24-25)13-8-9-13)23-20(27)26-10-4-5-14(12-26)19-21-15-6-2-3-7-16(15)22-19/h2-3,6-7,11,13-14H,4-5,8-10,12H2,1H3,(H,21,22)(H,23,27)
• InChIKey: HSNRTEMZHLQSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-(5-cyclopropyl-2-methylpyrazol-3-yl)piperidine-1-carboxamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.714388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3891234
• LogD (pH = 7.4): 2.5847614
• Log P: 2.5880127
• 摩尔折射率: 114.5319 cm^3
• 极化性: 40.174282 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3