N-(1-{[ethyl(oxolan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 486888
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc(c1)NC(=O)CCc1ccccc1OC)CC1CCCO1
• InChI: InChI=1S/C22H30N4O4/c1-3-25(15-19-8-6-12-30-19)22(28)16-26-14-18(13-23-26)24-21(27)11-10-17-7-4-5-9-20(17)29-2/h4-5,7,9,13-14,19H,3,6,8,10-12,15-16H2,1-2H3,(H,24,27)
• InChIKey: GQMNZYGRHCWWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[ethyl(oxolan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-(1-{[ethyl(oxolan-2-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• 别名: N-(1-{2-[ethyl(tetrahydro-2-furanylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.825082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.653826
• LogD (pH = 7.4): 1.6538275
• Log P: 1.6538433
• 摩尔折射率: 126.314 cm^3
• 极化性: 43.74011 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.58
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8