1-(2-phenylpyrrolidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 754516
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCc2n[nH]c3c2CCCC3)C(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H25N3O/c24-20(13-12-18-16-9-4-5-10-17(16)21-22-18)23-14-6-11-19(23)15-7-2-1-3-8-15/h1-3,7-8,19H,4-6,9-14H2,(H,21,22)
• InChIKey: DXYILINEKYVMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylpyrrolidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-(2-phenylpyrrolidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-[3-oxo-3-(2-phenylpyrrolidin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2802634
• LogD (pH = 7.4): 3.2804554
• Log P: 3.2804577
• 摩尔折射率: 96.1833 cm^3
• 极化性: 36.577854 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.75
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4