N-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 679276
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1c2c(OC3(C1)CCCC3)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC1CC2(CCCC2)Oc2c1cccc2
• InChI: InChI=1S/C20H23N3O2/c24-19(18-14-7-5-8-15(14)22-23-18)21-16-12-20(10-3-4-11-20)25-17-9-2-1-6-13(16)17/h1-2,6,9,16H,3-5,7-8,10-12H2,(H,21,24)(H,22,23)
• InChIKey: LHVIEUILNTXHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(3,4-dihydrospiro[chromene-2,1'-cyclopentan]-4-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.731573
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.302846
• LogD (pH = 7.4): 3.302848
• Log P: 3.30285
• 摩尔折射率: 96.2064 cm^3
• 极化性: 36.32126 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.22
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2