[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)(4,5,6,7-tetrahydro-2H-indazol-3-ylmethyl)amine

• ChemBase编号: 749750
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c2c(n[nH]1)CCCC2)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C16H25N5/c1-12(2)21(11-16-17-8-9-20(16)3)10-15-13-6-4-5-7-14(13)18-19-15/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,19)
• InChIKey: JIBYWZNDIGBQKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.676696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2265605
• LogD (pH = 7.4): 2.0929928
• Log P: 2.1412265
• 摩尔折射率: 86.1825 cm^3
• 极化性: 32.513165 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.64
• LOG S: -3.3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4