N-cyclopropyl-3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 315661
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)CCC(=O)NC1CC1)C(C)C
• InChI: InChI=1S/C20H32N4O2/c1-4-24-18(13-17(22-24)14(2)3)20(26)23-11-9-15(10-12-23)5-8-19(25)21-16-6-7-16/h13-16H,4-12H2,1-3H3,(H,21,25)
• InChIKey: NNVRSQSDRSHPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-{1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.376496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9393091
• LogD (pH = 7.4): 1.9393775
• Log P: 1.9393785
• 摩尔折射率: 113.7403 cm^3
• 极化性: 39.043102 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.37
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5