N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 426345
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cc(nn1C)C(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C24H36N4O2/c1-18(2)22-16-23(27(4)25-22)24(29)28(17-20-10-13-26(3)14-11-20)15-12-19-6-8-21(30-5)9-7-19/h6-9,16,18,20H,10-15,17H2,1-5H3
• InChIKey: RREPLWMXOHAYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methyl-4-piperidinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15996271
• LogD (pH = 7.4): 1.7745835
• Log P: 3.3368616
• 摩尔折射率: 133.6035 cm^3
• 极化性: 46.663864 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6