4-methyl-2-({4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}methyl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 758093
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2nnn(c2)Cc2nc3c(c(n2)C)CCCC3)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)c1nnn(c1)Cc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H23N7/c1-4-9-25-10-16(14(3)23-25)18-11-26(24-22-18)12-19-20-13(2)15-7-5-6-8-17(15)21-19/h4,10-11H,1,5-9,12H2,2-3H3
• InChIKey: VODCCOXPKMIQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-({4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}methyl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-methyl-2-({4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazol-1-yl}methyl)-5,6,7,8-tetrahydroquinazoline
• 别名: 2-{[4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8957038
• LogD (pH = 7.4): 2.8967087
• Log P: 2.8967214
• 摩尔折射率: 123.1777 cm^3
• 极化性: 38.886547 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.17
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5