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

• ChemBase编号: 392714
• 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)CC)C(=O)N1CCC(n2nnc(c2)CCC)CC1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C19H30N6O/c1-5-7-15-13-25(22-20-15)16-8-10-23(11-9-16)19(26)18-12-17(14(3)4)21-24(18)6-2/h12-14,16H,5-11H2,1-4H3
• InChIKey: PVXVVTUVBRVXNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4840672
• LogD (pH = 7.4): 2.4841402
• Log P: 2.484141
• 摩尔折射率: 124.853 cm^3
• 极化性: 38.489803 Å^3
• 极化表面积: 68.84 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: 1.63
• LOG S: -3.21
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6