{3-[2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase编号: 420979
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C20H30N6O/c1-24(2)10-4-11-25-14-9-21-19(25)15-7-12-26(13-8-15)20(27)18-16-5-3-6-17(16)22-23-18/h9,14-15H,3-8,10-13H2,1-2H3,(H,22,23)
• InChIKey: SGNDJXUAXSJDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC传统名: {3-[2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)imidazol-1-yl]propyl}dimethylamine
• 别名: N,N-dimethyl-3-{2-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• Acid pKa: 13.947963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7873552
• LogD (pH = 7.4): -0.9619602
• Log P: 1.309629
• 摩尔折射率: 108.1308 cm^3
• 极化性: 40.16536 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.19
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6