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

• ChemBase编号: 857352
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(cc2c1ccc(NC(=O)NC(c1n(ncc1)C)COC)c2)C)CC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1ccc2c(c1)cc(n2CC)C
• InChI: InChI=1S/C19H25N5O2/c1-5-24-13(2)10-14-11-15(6-7-17(14)24)21-19(25)22-16(12-26-4)18-8-9-20-23(18)3/h6-11,16H,5,12H2,1-4H3,(H2,21,22,25)
• InChIKey: OPGMEMSAWLJOJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.278382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0649192
• LogD (pH = 7.4): 2.0650182
• Log P: 2.0650198
• 摩尔折射率: 114.4831 cm^3
• 极化性: 39.441242 Å^3
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.73
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 6