3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea

• ChemBase编号: 590642
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCCN1CCCc2c1cccc2)C)C
• InChI: InChI=1S/C19H27N5O2/c1-14-17(18(26-3)22-23(14)2)21-19(25)20-11-7-13-24-12-6-9-15-8-4-5-10-16(15)24/h4-5,8,10H,6-7,9,11-13H2,1-3H3,(H2,20,21,25)
• InChIKey: BIDRGCVCNGHUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea
• IUPAC传统名: 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.413543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3281848
• LogD (pH = 7.4): 2.6138787
• Log P: 2.619476
• 摩尔折射率: 116.6178 cm^3
• 极化性: 38.34185 Å^3
• 极化表面积: 71.42 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: 2.97
• LOG S: -4.34
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6