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

• ChemBase编号: 491213
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C19H30N6O/c1-15-13-17(23(4)21-15)19(26)25-10-5-7-16(14-25)18-20-8-12-24(18)11-6-9-22(2)3/h8,12-13,16H,5-7,9-11,14H2,1-4H3
• InChIKey: OGXCUGJPKARGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6004424
• LogD (pH = 7.4): -1.7868962
• Log P: 0.48295426
• 摩尔折射率: 115.1211 cm^3
• 极化性: 39.044804 Å^3
• 极化表面积: 59.19 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: 0
• Log P: -0.79
• LOG S: -2.45
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6