N,6-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyridazin-3-amine

• ChemBase编号: 842550
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(n[nH]c2c1CCCC2)CN(c1nnc(cc1)C)C
• Canonical SMILES: Cc1ccc(nn1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C14H19N5/c1-10-7-8-14(18-15-10)19(2)9-13-11-5-3-4-6-12(11)16-17-13/h7-8H,3-6,9H2,1-2H3,(H,16,17)
• InChIKey: DXIUDHQSVGEPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyridazin-3-amine
• IUPAC传统名: N,6-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyridazin-3-amine
• 别名: N,6-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 15.421284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9040962
• LogD (pH = 7.4): 1.9357333
• Log P: 1.9361519
• 摩尔折射率: 78.3895 cm^3
• 极化性: 28.010347 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.56
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3