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

• ChemBase编号: 609984
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)Cn1ncc(c1)NC(=O)CCc1ccccc1OC)Cc1ccco1
• InChI: InChI=1S/C23H24N4O4/c1-3-12-26(16-20-8-6-13-31-20)23(29)17-27-15-19(14-24-27)25-22(28)11-10-18-7-4-5-9-21(18)30-2/h1,4-9,13-15H,10-12,16-17H2,2H3,(H,25,28)
• InChIKey: SDIGEQLUPJLTOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-(1-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)carbamoyl]methyl}pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• 别名: N-(1-{2-[(2-furylmethyl)(2-propyn-1-yl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8912318
• LogD (pH = 7.4): 1.8912333
• Log P: 1.8912491
• 摩尔折射率: 127.8944 cm^3
• 极化性: 43.61339 Å^3
• 极化表面积: 89.6 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: 2.71
• LOG S: -4.62
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 10