3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(6-methoxyquinolin-8-yl)-3-methylurea

• ChemBase编号: 823047
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1c2c(cc(c1)OC)cccn2)C
• Canonical SMILES: COc1cc(NC(=O)N(Cc2n[nH]c3c2CCC3)C)c2c(c1)cccn2
• InChI: InChI=1S/C19H21N5O2/c1-24(11-17-14-6-3-7-15(14)22-23-17)19(25)21-16-10-13(26-2)9-12-5-4-8-20-18(12)16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: FZXRRLRUVCCTHP-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-(6-methoxyquinolin-8-yl)-3-methylurea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(6-methoxyquinolin-8-yl)-3-methylurea
• 别名: N'-(6-methoxyquinolin-8-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.551336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2021236
• LogD (pH = 7.4): 2.2065678
• Log P: 2.2066543
• 摩尔折射率: 100.4661 cm^3
• 极化性: 38.35338 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.79
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4