1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 793590
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2CC(N(Cc3ccncc3)CC)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O/c1-2-24(13-15-7-9-21-10-8-15)17-4-3-11-25(14-17)20(26)19-12-18(22-23-19)16-5-6-16/h7-10,12,16-17H,2-6,11,13-14H2,1H3,(H,22,23)
• InChIKey: RIHYROJLWRJQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.713938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1328365
• LogD (pH = 7.4): 0.6148847
• Log P: 1.5546238
• 摩尔折射率: 102.92 cm^3
• 极化性: 38.913853 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6