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

• ChemBase编号: 844985
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc(n[nH]2)C2CC2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H23N9O/c1-25-16(9-27-11-19-10-20-27)23-24-17(25)13-4-6-26(7-5-13)18(28)15-8-14(21-22-15)12-2-3-12/h8,10-13H,2-7,9H2,1H3,(H,21,22)
• InChIKey: HOSQHALPGUIVTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.687526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5174
• LogD (pH = 7.4): -0.51909435
• Log P: -0.516909
• 摩尔折射率: 116.8071 cm^3
• 极化性: 37.83644 Å^3
• 极化表面积: 110.41 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: 6
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.89
• 极化表面积: 110.41 Å^2
• 可自由旋转的化学键: 5