3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 687112
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1[nH]c(c(c1CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1n[nH]c(c1C)C)c[nH]2
• InChI: InChI=1S/C19H24N4O2/c1-12-13(2)22-23-17(12)6-7-19(24)20-9-8-14-11-21-18-5-4-15(25-3)10-16(14)18/h4-5,10-11,21H,6-9H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: SPDPZBLYKCAWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.3791895
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.317365
• LogD (pH = 7.4): 2.317601
• Log P: 2.3176038
• 摩尔折射率: 99.0573 cm^3
• 极化性: 38.390038 Å^3
• 极化表面积: 82.8 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: 3
• Log P: 2.1
• LOG S: -3.48
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 7