({4-cyclopropyl-5-[1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 379597
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn(nc2)CC)CC1)CN(C)C)C1CC1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C19H29N7O/c1-4-25-12-15(11-20-25)19(27)24-9-7-14(8-10-24)18-22-21-17(13-23(2)3)26(18)16-5-6-16/h11-12,14,16H,4-10,13H2,1-3H3
• InChIKey: LLPGDIRNFWFUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(1-ethylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9560498
• LogD (pH = 7.4): 0.02334981
• Log P: 0.0735553
• 摩尔折射率: 117.9673 cm^3
• 极化性: 39.371918 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.54
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6