3-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine

• ChemBase编号: 646322
• 分子式: C18H23N9
• 平均质量: 365.43552
• 单一同位素质量: 365.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2nnc(cc2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H23N9/c1-13-2-5-16(22-21-13)25-8-6-14(7-9-25)18-24-23-17(27(18)15-3-4-15)10-26-12-19-11-20-26/h2,5,11-12,14-15H,3-4,6-10H2,1H3
• InChIKey: BTCUSUOIJODNNP-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}-6-methylpyridazine
• IUPAC传统名: 3-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine
• 别名: 3-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.11706117
• LogD (pH = 7.4): 0.15128739
• Log P: 0.1517408
• 摩尔折射率: 116.6309 cm^3
• 极化性: 37.418774 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: -0.86
• LOG S: -2.44
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5