{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine

• ChemBase编号: 529183
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cc2c(c(c1)OC)OCO2)C
• Canonical SMILES: COc1cc(CN(Cc2n[nH]c3c2CCC3)C)cc2c1OCO2
• InChI: InChI=1S/C17H21N3O3/c1-20(9-14-12-4-3-5-13(12)18-19-14)8-11-6-15(21-2)17-16(7-11)22-10-23-17/h6-7H,3-5,8-10H2,1-2H3,(H,18,19)
• InChIKey: LNXBXTBCPSEVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• 别名: 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0946064
• LogD (pH = 7.4): 2.1927066
• Log P: 2.262113
• 摩尔折射率: 87.5213 cm^3
• 极化性: 33.40745 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.14
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5