3-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine

• ChemBase编号: 567746
• 分子式: C17H21N9
• 平均质量: 351.40894
• 单一同位素质量: 351.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2nnccc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: c1ccc(nn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H21N9/c1-2-15(21-19-7-1)24-8-5-13(6-9-24)17-23-22-16(26(17)14-3-4-14)10-25-12-18-11-20-25/h1-2,7,11-14H,3-6,8-10H2
• InChIKey: IRTJOOWVPXSRNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine
• 别名: 3-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.0044068703
• LogD (pH = 7.4): 0.020166352
• Log P: 0.020370636
• 摩尔折射率: 112.0394 cm^3
• 极化性: 35.660057 Å^3
• 极化表面积: 90.44 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: 0
• Log P: -1.32
• LOG S: -1.95
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5