1-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-yl}-3-(1-ethyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 825017
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(NC(=O)NC2c3c(OC4(C2)CCCC4)cccc3)n(ncc1)CC
• Canonical SMILES: CCn1nccc1NC(=O)NC1CC2(CCCC2)Oc2c1cccc2
• InChI: InChI=1S/C19H24N4O2/c1-2-23-17(9-12-20-23)22-18(24)21-15-13-19(10-5-6-11-19)25-16-8-4-3-7-14(15)16/h3-4,7-9,12,15H,2,5-6,10-11,13H2,1H3,(H2,21,22,24)
• InChIKey: CRZCYVKLYVFZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-yl}-3-(1-ethyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-yl}-3-(2-ethylpyrazol-3-yl)urea
• 别名: N-(3,4-dihydrospiro[chromene-2,1'-cyclopentan]-4-yl)-N'-(1-ethyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.306758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.768453
• LogD (pH = 7.4): 2.7685187
• Log P: 2.76852
• 摩尔折射率: 107.3449 cm^3
• 极化性: 36.619904 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.85
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3