N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 674859
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H24N4O2/c1-14-12-15-6-4-5-7-17(15)23(14)11-9-19(24)21-16(13-25-3)18-8-10-20-22(18)2/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,21,24)
• InChIKey: CHFVNFVIUAJLFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7119999
• LogD (pH = 7.4): 1.7120985
• Log P: 1.7121005
• 摩尔折射率: 108.801 cm^3
• 极化性: 38.402477 Å^3
• 极化表面积: 61.08 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: 1
• Log P: 2.19
• LOG S: -3.55
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7