N-(butan-2-yl)-N-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}cyclopentanamine

• ChemBase编号: 780217
• 分子式: C17H29N3
• 平均质量: 275.43226
• 单一同位素质量: 275.23614794
• SMILES: c1(c(n(nc1)CC=C)C)CN(C1CCCC1)C(CC)C
• Canonical SMILES: CCC(N(C1CCCC1)Cc1cnn(c1C)CC=C)C
• InChI: InChI=1S/C17H29N3/c1-5-11-20-15(4)16(12-18-20)13-19(14(3)6-2)17-9-7-8-10-17/h5,12,14,17H,1,6-11,13H2,2-4H3
• InChIKey: AOCYDYOGVUQZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}cyclopentanamine
• IUPAC传统名: N-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-(sec-butyl)cyclopentanamine
• 别名: N-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(sec-butyl)cyclopentanamine

理论计算性质

Provided by Chembridge

• LOG S: -3.55
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 3.92

JChem

• 摩尔折射率: 97.9211 cm^3
• 极化性: 33.42037 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4689119
• LogD (pH = 7.4): 1.4196202
• Log P: 3.923921