dimethyl(2-{2-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 698346
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H30N6O/c1-24(2)12-13-25-11-9-21-19(25)15-6-5-10-26(14-15)20(27)18-16-7-3-4-8-17(16)22-23-18/h9,11,15H,3-8,10,12-14H2,1-2H3,(H,22,23)
• InChIKey: VIQBPYTXTDQCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• Acid pKa: 13.959262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6346403
• LogD (pH = 7.4): 0.3208362
• Log P: 1.8501453
• 摩尔折射率: 107.7124 cm^3
• 极化性: 40.165207 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: 0.36
• LOG S: -2.21
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5