{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 628988
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(c1ccccn1)N1CCOCC1)C
• InChI: InChI=1S/C19H27N5O/c1-3-8-24-15-17(16(2)22-24)13-20-14-19(18-6-4-5-7-21-18)23-9-11-25-12-10-23/h3-7,15,19-20H,1,8-14H2,2H3
• InChIKey: XUPKNWKSCDDFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-morpholin-4-yl-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4897456
• LogD (pH = 7.4): 0.12324906
• Log P: 1.4224477
• 摩尔折射率: 110.736 cm^3
• 极化性: 38.779488 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -0.18
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 8