{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl})amine

• ChemBase编号: 862403
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c(nn(c1)CC=C)C)CNC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ccc(cc1)n1cncn1)C)C
• InChI: InChI=1S/C18H22N6/c1-4-9-23-11-17(15(3)22-23)10-20-14(2)16-5-7-18(8-6-16)24-13-19-12-21-24/h4-8,11-14,20H,1,9-10H2,2-3H3
• InChIKey: NQZZNHSUJCVEPB-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}({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5198162
• LogD (pH = 7.4): 1.1112641
• Log P: 2.3624218
• 摩尔折射率: 108.5308 cm^3
• 极化性: 37.02434 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.95
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 7