1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 676262
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1c(C)n[nH]c1C1CC1)NCc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-13-17(18(24-23-13)14-5-6-14)20(27)25-10-7-15(8-11-25)19(26)22-12-16-4-2-3-9-21-16/h2-4,9,14-15H,5-8,10-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: MHAOPPZFMAXTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.862328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38975877
• LogD (pH = 7.4): 0.4079874
• Log P: 0.40823972
• 摩尔折射率: 102.5861 cm^3
• 极化性: 38.540188 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -1.88
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5