7-propyl-2-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 653517
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C20H25N5O2/c1-2-10-24-11-3-6-20(19(24)27)7-12-25(14-20)18(26)17-13-16(22-23-17)15-4-8-21-9-5-15/h4-5,8-9,13H,2-3,6-7,10-12,14H2,1H3,(H,22,23)
• InChIKey: FBNKYGCHKYDNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-propyl-2-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-propyl-2-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-propyl-2-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.309209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1330972
• LogD (pH = 7.4): 1.1367633
• Log P: 1.142066
• 摩尔折射率: 102.9875 cm^3
• 极化性: 40.0368 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.18
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4