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

• ChemBase编号: 490256
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C19H30N6O/c1-4-25-17(6-9-21-25)19(26)24-13-7-16(8-14-24)18-20-10-15-23(18)12-5-11-22(2)3/h6,9-10,15-16H,4-5,7-8,11-14H2,1-3H3
• InChIKey: QAXTYDFZDUVSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-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): -3.5445096
• LogD (pH = 7.4): -1.7191048
• Log P: 0.5524846
• 摩尔折射率: 115.4322 cm^3
• 极化性: 39.12402 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.47
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7