3-methyl-9-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 551722
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C20H27N5O/c1-24-12-6-20(7-13-24)5-2-11-25(14-8-20)19(26)18-15-17(22-23-18)16-3-9-21-10-4-16/h3-4,9-10,15H,2,5-8,11-14H2,1H3,(H,22,23)
• InChIKey: RQJLZTWJLRJYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-9-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 3-methyl-9-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-3,9-diazaspiro[5.6]dodecane
• 别名: 3-methyl-9-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 9.230304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0315058
• LogD (pH = 7.4): -1.1054708
• Log P: 0.42928383
• 摩尔折射率: 103.3936 cm^3
• 极化性: 40.36101 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.15
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2