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

• ChemBase编号: 468132
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Nc1cc(nn1C)C1CC1)c[nH]2
• InChI: InChI=1S/C19H23N5O2/c1-24-18(10-17(23-24)12-3-4-12)22-19(25)20-8-7-13-11-21-16-6-5-14(26-2)9-15(13)16/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H2,20,22,25)
• InChIKey: JINCWUFCKUHFDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4833114
• LogD (pH = 7.4): 2.4836247
• Log P: 2.4836292
• 摩尔折射率: 111.5591 cm^3
• 极化性: 38.779774 Å^3
• 极化表面积: 83.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.340856

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.18
• 极化表面积: 83.97 Å^2
• 可自由旋转的化学键: 6