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

• ChemBase编号: 523246
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(Cn2nnc(c2)C2CC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1)C(C)C
• InChI: InChI=1S/C20H30N6O/c1-4-26-19(11-17(22-26)14(2)3)20(27)24-9-7-15(8-10-24)12-25-13-18(21-23-25)16-5-6-16/h11,13-16H,4-10,12H2,1-3H3
• InChIKey: BAXYPHYGMQMXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-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)methyl]-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-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): 2.5793602
• LogD (pH = 7.4): 2.5794325
• Log P: 2.5794334
• 摩尔折射率: 127.8423 cm^3
• 极化性: 39.526176 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: -3.3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6