methyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 700386
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1oc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H21N5O/c1-22(11-16-13-4-2-3-5-14(13)20-21-16)10-12-6-7-17(23-12)15-8-9-18-19-15/h6-9H,2-5,10-11H2,1H3,(H,18,19)(H,20,21)
• InChIKey: JCXYJYMCIGSATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: N-methyl-1-[5-(1H-pyrazol-3-yl)-2-furyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.204643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1983987
• LogD (pH = 7.4): 2.4521444
• Log P: 2.558627
• 摩尔折射率: 90.6122 cm^3
• 极化性: 34.892136 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.98
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5