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

• ChemBase编号: 464862
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1sc(cc1)C1OCCCC1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H27N3OS/c1-22(13-17-15-6-2-3-7-16(15)20-21-17)12-14-9-10-19(24-14)18-8-4-5-11-23-18/h9-10,18H,2-8,11-13H2,1H3,(H,20,21)
• InChIKey: WCKHCQTZFZZWNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4227915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6586924
• LogD (pH = 7.4): 3.9530303
• Log P: 4.07235
• 摩尔折射率: 99.9455 cm^3
• 极化性: 38.07718 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.99
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5