N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 392924
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCC1(CC1)Cn1nc(cc1C)C)N1CCCCC1
• InChI: InChI=1S/C22H32N4O2/c1-16-13-17(2)26(24-16)15-22(9-10-22)14-23-21(27)20-8-7-19(28-20)18(3)25-11-5-4-6-12-25/h7-8,13,18H,4-6,9-12,14-15H2,1-3H3,(H,23,27)
• InChIKey: DASBBKDOXCSGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.898464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13913977
• LogD (pH = 7.4): 1.6314871
• Log P: 2.3645692
• 摩尔折射率: 121.9611 cm^3
• 极化性: 42.1255 Å^3
• 极化表面积: 63.3 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: 2.54
• LOG S: -4.17
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7