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

• ChemBase编号: 631220
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c1(C(=O)N2CC(c3n(c(nn3)CN(C)C)C)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H31N7O/c1-6-9-26-14(2)16(11-20-26)19(27)25-10-7-8-15(12-25)18-22-21-17(24(18)5)13-23(3)4/h11,15H,6-10,12-13H2,1-5H3
• InChIKey: SAXHTLKNSNFLPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5517153
• LogD (pH = 7.4): 0.4347944
• Log P: 0.48598194
• 摩尔折射率: 120.2758 cm^3
• 极化性: 40.016846 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: 0.28
• LOG S: -3.47
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6