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

• ChemBase编号: 786929
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)11-12-24-10-8-20-18(24)14-5-4-9-25(13-14)19(26)17-15-6-3-7-16(15)21-22-17/h8,10,14H,3-7,9,11-13H2,1-2H3,(H,21,22)
• InChIKey: KKWDSNTVDYWVKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0792089
• LogD (pH = 7.4): -0.12373248
• Log P: 1.4055767
• 摩尔折射率: 103.1114 cm^3
• 极化性: 38.32687 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.94
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5