N,1,3-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 394789
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C)C
• InChI: InChI=1S/C18H21N5O/c1-12-15(11-22(3)21-12)18(24)23(4)13(2)16-10-17(20-19-16)14-8-6-5-7-9-14/h5-11,13H,1-4H3,(H,19,20)
• InChIKey: ZVTHSDDKYNUEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: N,1,3-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.47284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0764005
• LogD (pH = 7.4): 2.07655
• Log P: 2.0765882
• 摩尔折射率: 105.7101 cm^3
• 极化性: 36.363007 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.75
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4