1'-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 567290
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1)C
• InChI: InChI=1S/C20H23N3O3/c1-3-6-14-11-16(22(2)21-14)19(25)23-10-9-20(13-23)12-17(24)15-7-4-5-8-18(15)26-20/h4-5,7-8,11H,3,6,9-10,12-13H2,1-2H3
• InChIKey: NRFGKKLVVLNCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-(2-methyl-5-propylpyrazole-3-carbonyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.526831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9074945
• LogD (pH = 7.4): 1.9075822
• Log P: 1.9075836
• 摩尔折射率: 109.0816 cm^3
• 极化性: 37.115597 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.11
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3