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

• ChemBase编号: 607179
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(n[nH]c2c1CCCCC2)CN(CC(N1CCOCC1)(C)C)C
• Canonical SMILES: CN(CC(N1CCOCC1)(C)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H32N4O/c1-18(2,22-9-11-23-12-10-22)14-21(3)13-17-15-7-5-4-6-8-16(15)19-20-17/h4-14H2,1-3H3,(H,19,20)
• InChIKey: CRAJBKIBWWVORD-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}(methyl)[2-methyl-2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)[2-methyl-2-(morpholin-4-yl)propyl]amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl(2-methyl-2-morpholin-4-ylpropyl)amine

理论计算性质

JChem

• Acid pKa: 15.423002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10046889
• LogD (pH = 7.4): 1.6861827
• Log P: 2.4585109
• 摩尔折射率: 96.0312 cm^3
• 极化性: 36.887882 Å^3
• 极化表面积: 44.39 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: 2.52
• LOG S: -2.68
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5