N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 579091
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCc2cn(nc2)C)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C18H21N5O/c1-21(18(24)9-6-16-12-20-22(2)14-16)13-15-4-7-17(8-5-15)23-11-3-10-19-23/h3-5,7-8,10-12,14H,6,9,13H2,1-2H3
• InChIKey: PNUJYCIJWIGEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(1-methylpyrazol-4-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9339635
• LogD (pH = 7.4): 1.934122
• Log P: 1.934124
• 摩尔折射率: 105.4599 cm^3
• 极化性: 35.97838 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.5
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6