N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 682308
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H22N4O2/c1-13-9-14-5-3-4-6-17(14)22(13)8-7-18(23)19-11-15-10-16(12-24-2)21-20-15/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: GCDGYWRRTAMXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methylindol-1-yl)propanamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.778025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5328431
• LogD (pH = 7.4): 1.5328634
• Log P: 1.5328815
• 摩尔折射率: 93.9162 cm^3
• 极化性: 36.636715 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.29
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7