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

• ChemBase编号: 664320
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(cc2c1ccc(NC(=O)NCc1n[nH]c(c1)COC)c2)C)CCOC
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)NCc1n[nH]c(c1)COC
• InChI: InChI=1S/C19H25N5O3/c1-13-8-14-9-15(4-5-18(14)24(13)6-7-26-2)21-19(25)20-11-16-10-17(12-27-3)23-22-16/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,22,23)(H2,20,21,25)
• InChIKey: PXRNQCHZDKQCCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.765997
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.481979
• LogD (pH = 7.4): 1.4819987
• Log P: 1.4820174
• 摩尔折射率: 105.8932 cm^3
• 极化性: 40.21331 Å^3
• 极化表面积: 93.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.36
• LOG S: -3.07
• 极化表面积: 93.2 Å^2
• 可自由旋转的化学键: 8