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

• ChemBase编号: 761797
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(n2nnc(c2)C2CC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)n1nnc(c1)C1CC1)CC(C)C
• InChI: InChI=1S/C20H30N6O/c1-4-25-19(12-16(22-25)11-14(2)3)20(27)24-9-7-17(8-10-24)26-13-18(21-23-26)15-5-6-15/h12-15,17H,4-11H2,1-3H3
• InChIKey: BGLKEHNVIYZKID-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-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(1-ethyl-3-isobutyl-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): 2.307351
• LogD (pH = 7.4): 2.3074331
• Log P: 2.3074343
• 摩尔折射率: 127.5994 cm^3
• 极化性: 39.604572 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: 1.54
• LOG S: -3.22
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6