5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 622749
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2cc(C(=O)N(C(C(C)C)C)Cc3occc3)n[nH]2)c(n(nc1)C)C
• Canonical SMILES: CC(C(N(C(=O)c1n[nH]c(c1)c1cnn(c1C)C)Cc1ccco1)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)13(3)24(11-15-7-6-8-26-15)19(25)18-9-17(21-22-18)16-10-20-23(5)14(16)4/h6-10,12-13H,11H2,1-5H3,(H,21,22)
• InChIKey: CKJMTPCNSNEOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-1H-pyrazole-3-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-1',5'-dimethyl-1'H,2H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.694423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6013627
• LogD (pH = 7.4): 2.5993714
• Log P: 2.6015184
• 摩尔折射率: 112.4785 cm^3
• 极化性: 38.76281 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.12
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 6