1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 572501
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: n1n2c(cc1CN1CCC3(c4c(CC3)cccc4)CC1)CNCC2
• Canonical SMILES: c1ccc2c(c1)C1(CCN(CC1)Cc1nn3c(c1)CNCC3)CC2
• InChI: InChI=1S/C20H26N4/c1-2-4-19-16(3-1)5-6-20(19)7-10-23(11-8-20)15-17-13-18-14-21-9-12-24(18)22-17/h1-4,13,21H,5-12,14-15H2
• InChIKey: DBLUKRXLSRHCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.117463
• LogD (pH = 7.4): 1.2890921
• Log P: 2.3517313
• 摩尔折射率: 108.6381 cm^3
• 极化性: 37.62919 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 1.61
• LOG S: -1.92
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 2