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

• ChemBase编号: 841919
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)13(3)24-18(7-8-21-24)23-19(25)20-11-15-9-14-10-16(26-4)5-6-17(14)22-15/h5-10,12-13,22H,11H2,1-4H3,(H2,20,23,25)
• InChIKey: PNEOUVAVYYDJKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.288861
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8646185
• LogD (pH = 7.4): 2.8646796
• Log P: 2.864681
• 摩尔折射率: 112.8539 cm^3
• 极化性: 39.588554 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 83.97 Å^2
• 可自由旋转的化学键: 6