N-(1-{[(3,3-diphenylpropyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 593490
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H32N4O3/c1-37-28-15-9-8-14-25(28)16-17-29(35)33-26-20-32-34(21-26)22-30(36)31-19-18-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,20-21,27H,16-19,22H2,1H3,(H,31,36)(H,33,35)
• InChIKey: BTIUUHXBQONBPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.533279
• LogD (pH = 7.4): 4.5332804
• Log P: 4.533296
• 摩尔折射率: 157.0262 cm^3
• 极化性: 55.576008 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.72
• LOG S: -7.46
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 11