1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

• ChemBase编号: 569231
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CCC)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)c1cnn(c1C)CCC
• InChI: InChI=1S/C19H30N6O/c1-4-6-17-14-24(22-21-17)13-16-7-10-23(11-8-16)19(26)18-12-20-25(9-5-2)15(18)3/h12,14,16H,4-11,13H2,1-3H3
• InChIKey: BBHTWWVWRBDPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3718834
• LogD (pH = 7.4): 2.3719316
• Log P: 2.371932
• 摩尔折射率: 125.6743 cm^3
• 极化性: 38.412426 Å^3
• 极化表面积: 68.84 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: 1.85
• LOG S: -3.39
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7