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

• ChemBase编号: 370069
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(n2nnc(c2)C2CC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)n1nnc(c1)C1CC1)C(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-24-18(11-16(21-24)13(2)3)19(26)23-9-7-15(8-10-23)25-12-17(20-22-25)14-5-6-14/h11-15H,4-10H2,1-3H3
• InChIKey: LNDHCCSYPXTCMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1187596
• LogD (pH = 7.4): 2.1188319
• Log P: 2.1188328
• 摩尔折射率: 123.0243 cm^3
• 极化性: 37.767776 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.67
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5