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

• ChemBase编号: 534934
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H27N5O3/c1-33-23-9-5-3-7-20(23)10-11-24(31)28-21-16-27-30(17-21)18-25(32)26-13-15-29-14-12-19-6-2-4-8-22(19)29/h2-9,12,14,16-17H,10-11,13,15,18H2,1H3,(H,26,32)(H,28,31)
• InChIKey: VBARQKNNOWHFFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.82487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7789118
• LogD (pH = 7.4): 2.7789135
• Log P: 2.7789292
• 摩尔折射率: 138.4862 cm^3
• 极化性: 49.338955 Å^3
• 极化表面积: 90.18 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: 2
• Log P: 3.58
• LOG S: -6.37
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 9