N-cyclopropyl-6-(1-methyl-1H-indol-2-yl)pyridazin-3-amine

• ChemBase编号: 438345
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: c1(n(c2c(c1)cccc2)C)c1nnc(NC2CC2)cc1
• Canonical SMILES: Cn1c(cc2c1cccc2)c1ccc(nn1)NC1CC1
• InChI: InChI=1S/C16H16N4/c1-20-14-5-3-2-4-11(14)10-15(20)13-8-9-16(19-18-13)17-12-6-7-12/h2-5,8-10,12H,6-7H2,1H3,(H,17,19)
• InChIKey: SGGCOCDPXJTCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(1-methyl-1H-indol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-cyclopropyl-6-(1-methylindol-2-yl)pyridazin-3-amine
• 别名: N-cyclopropyl-6-(1-methyl-1H-indol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.624641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.580349
• LogD (pH = 7.4): 2.584071
• Log P: 2.5841186
• 摩尔折射率: 82.1078 cm^3
• 极化性: 32.485653 Å^3
• 极化表面积: 42.74 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.48
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3