{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[1-(3-methoxyphenyl)propan-2-yl]amine

• ChemBase编号: 819875
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1[nH]c2c(c1CNC(Cc1cc(OC)ccc1)C)CCCCC2
• Canonical SMILES: COc1cccc(c1)CC(NCc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H27N3O/c1-14(11-15-7-6-8-16(12-15)23-2)20-13-19-17-9-4-3-5-10-18(17)21-22-19/h6-8,12,14,20H,3-5,9-11,13H2,1-2H3,(H,21,22)
• InChIKey: XDMFPGMUZBFBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[1-(3-methoxyphenyl)propan-2-yl]amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[1-(3-methoxyphenyl)propan-2-yl]amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)[2-(3-methoxyphenyl)-1-methylethyl]amine

理论计算性质

JChem

• Acid pKa: 15.42374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9664804
• LogD (pH = 7.4): 2.5961986
• Log P: 3.8502052
• 摩尔折射率: 94.8355 cm^3
• 极化性: 36.39161 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 3.6
• LOG S: -3.56
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6