3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)urea

• ChemBase编号: 722462
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H24N4O2/c24-19(22-18-9-10-21-23(18)16-5-1-2-6-16)20-13-14-7-8-17-15(12-14)4-3-11-25-17/h7-10,12,16H,1-6,11,13H2,(H2,20,22,24)
• InChIKey: MRNZTDKEUZNODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-(3,4-dihydro-2H-chromen-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.294659
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0241363
• LogD (pH = 7.4): 3.0241973
• Log P: 3.0241988
• 摩尔折射率: 108.0507 cm^3
• 极化性: 36.54395 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.79
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4