N-methyl-6-(1-methyl-1H-imidazol-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyridazin-3-amine

• ChemBase编号: 581180
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(n[nH]c2c1CCCC2)CN(c1nnc(c2n(ccn2)C)cc1)C
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H21N7/c1-23-10-9-18-17(23)14-7-8-16(22-20-14)24(2)11-15-12-5-3-4-6-13(12)19-21-15/h7-10H,3-6,11H2,1-2H3,(H,19,21)
• InChIKey: WPVRASZQQLDFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(1-methyl-1H-imidazol-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyridazin-3-amine
• IUPAC传统名: N-methyl-6-(1-methylimidazol-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyridazin-3-amine
• 别名: N-methyl-6-(1-methyl-1H-imidazol-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 15.421284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.318557
• LogD (pH = 7.4): 2.3205824
• Log P: 2.3206084
• 摩尔折射率: 106.3791 cm^3
• 极化性: 35.09612 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.69
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4