dimethyl(2-{2-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 551803
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)[nH]nc(c1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H26N6O/c1-13-12-15(20-19-13)17(24)23-7-4-14(5-8-23)16-18-6-9-22(16)11-10-21(2)3/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: YXXCLTDTLRUWNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3526778
• LogD (pH = 7.4): -1.3888181
• Log P: -0.17279916
• 摩尔折射率: 95.1937 cm^3
• 极化性: 35.447746 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: -0.91
• LOG S: -2.14
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5