5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 436503
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c2cc(n[nH]2)C(=O)N(Cc2oc(cc2)C)C)c(n(nc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1n[nH]c(c1)c1cnn(c1C)C)C
• InChI: InChI=1S/C16H19N5O2/c1-10-5-6-12(23-10)9-20(3)16(22)15-7-14(18-19-15)13-8-17-21(4)11(13)2/h5-8H,9H2,1-4H3,(H,18,19)
• InChIKey: VXSJBHLQVHGNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N,1',5'-trimethyl-N-[(5-methyl-2-furyl)methyl]-1'H,2H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.703102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1400464
• LogD (pH = 7.4): 1.1380969
• Log P: 1.1402016
• 摩尔折射率: 99.4652 cm^3
• 极化性: 33.169605 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.01
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4