3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]urea

• ChemBase编号: 493031
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(cc2c1ccc(NC(=O)NCc1n[nH]c3c1CCC3)c2)C)CCOC
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H25N5O2/c1-13-10-14-11-15(6-7-19(14)25(13)8-9-27-2)22-20(26)21-12-18-16-4-3-5-17(16)23-24-18/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,23,24)(H2,21,22,26)
• InChIKey: XAEGVNQNGJJYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[1-(2-methoxyethyl)-2-methylindol-5-yl]urea
• 别名: N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.308763
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4579065
• LogD (pH = 7.4): 2.4580169
• Log P: 2.4580188
• 摩尔折射率: 107.3613 cm^3
• 极化性: 40.47757 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: 2.74
• LOG S: -4.22
• 极化表面积: 83.97 Å^2
• 可自由旋转的化学键: 6