N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 400507
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C24H36N4O3/c1-7-28-18(5)21(17(4)26-28)15-25-24(29)19-8-9-22(30-6)23(14-19)31-20-10-12-27(13-11-20)16(2)3/h8-9,14,16,20H,7,10-13,15H2,1-6H3,(H,25,29)
• InChIKey: KLEAARUETMFQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.581135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80529195
• LogD (pH = 7.4): 0.8119992
• Log P: 2.3724813
• 摩尔折射率: 135.5838 cm^3
• 极化性: 47.253384 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.38
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5