{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(2E)-3-(furan-2-yl)prop-2-en-1-yl]methylamine

• ChemBase编号: 603696
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C/C=C/c1occc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)C/C=C/c1ccco1
• InChI: InChI=1S/C17H23N3O/c1-20(11-5-7-14-8-6-12-21-14)13-17-15-9-3-2-4-10-16(15)18-19-17/h5-8,12H,2-4,9-11,13H2,1H3,(H,18,19)/b7-5+
• InChIKey: RQGSTTLHCOTHDK-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(2E)-3-(furan-2-yl)prop-2-en-1-yl]methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(2E)-3-(furan-2-yl)prop-2-en-1-yl]methylamine
• 别名: (2E)-3-(2-furyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylprop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 15.422966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9912466
• LogD (pH = 7.4): 3.248361
• Log P: 3.3558505
• 摩尔折射率: 87.2027 cm^3
• 极化性: 32.484283 Å^3
• 极化表面积: 45.06 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: 3.29
• LOG S: -3.09
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5