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

• ChemBase编号: 776086
• 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)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H24N4O2/c24-19(22-18-9-11-21-23(18)15-6-2-3-7-15)20-13-17-16-8-4-1-5-14(16)10-12-25-17/h1,4-5,8-9,11,15,17H,2-3,6-7,10,12-13H2,(H2,20,22,24)
• InChIKey: ASEQQKJUGAGKGE-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-1H-2-benzopyran-1-ylmethyl)urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.303648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7500305
• LogD (pH = 7.4): 2.7500916
• Log P: 2.7500927
• 摩尔折射率: 107.7002 cm^3
• 极化性: 36.556408 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: 3.12
• LOG S: -4.35
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4