N-methyl-2-(4-methyl-1H-pyrazol-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 794314
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(C(C(=O)N(Cc2ccc(n3nccc3)cc2)C)C)ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C18H21N5O/c1-14-11-20-23(12-14)15(2)18(24)21(3)13-16-5-7-17(8-6-16)22-10-4-9-19-22/h4-12,15H,13H2,1-3H3
• InChIKey: RRFVBCHDFDMXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1H-pyrazol-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-2-(4-methylpyrazol-1-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: N-methyl-2-(4-methyl-1H-pyrazol-1-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): 2.4118226
• LogD (pH = 7.4): 2.411974
• Log P: 2.4119759
• 摩尔折射率: 105.171 cm^3
• 极化性: 35.98227 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.2
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5