[(3-cyclopropyl-1H-pyrazol-5-yl)methyl](methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 586633
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: n1c(cc([nH]1)CN(CC1OCCCC1)C)C1CC1
• Canonical SMILES: CN(Cc1[nH]nc(c1)C1CC1)CC1CCCCO1
• InChI: InChI=1S/C14H23N3O/c1-17(10-13-4-2-3-7-18-13)9-12-8-14(16-15-12)11-5-6-11/h8,11,13H,2-7,9-10H2,1H3,(H,15,16)
• InChIKey: ASNPXANOHGJHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1H-pyrazol-5-yl)methyl](methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: [(5-cyclopropyl-2H-pyrazol-3-yl)methyl](methyl)(oxan-2-ylmethyl)amine
• 别名: 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.51

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.450205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.011702368
• LogD (pH = 7.4): 1.6087949
• Log P: 1.9131517
• 摩尔折射率: 73.012 cm^3
• 极化性: 28.068995 Å^3
• 极化表面积: 41.15 Å^2