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

• ChemBase编号: 764503
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(n[nH]c2c1CCCC2)CN(CCC(c1oc(cc1)C)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C18H27N3O/c1-13(18-9-8-14(2)22-18)10-11-21(3)12-17-15-6-4-5-7-16(15)19-20-17/h8-9,13H,4-7,10-12H2,1-3H3,(H,19,20)
• InChIKey: PJYMTCHXKQUOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(5-methylfuran-2-yl)butyl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: methyl[3-(5-methylfuran-2-yl)butyl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine

理论计算性质

JChem

• Acid pKa: 15.422834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1164849
• LogD (pH = 7.4): 2.858221
• Log P: 3.4432228
• 摩尔折射率: 91.4144 cm^3
• 极化性: 34.335762 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.15
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 6