1-methyl-N-[(2S)-oxolan-2-ylmethyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 657566
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c2cc(n(n2)C)C(=O)NC[C@H]2OCCC2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NC[C@@H]1CCCO1)C)C
• InChI: InChI=1S/C16H23N5O2/c1-10-15(11(2)20(3)18-10)13-8-14(21(4)19-13)16(22)17-9-12-6-5-7-23-12/h8,12H,5-7,9H2,1-4H3,(H,17,22)/t12-/m0/s1
• InChIKey: WQIYDWVVDQPKCA-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2S)-oxolan-2-ylmethyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(2S)-oxolan-2-ylmethyl]-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: 1,1',3',5'-tetramethyl-N-[(2S)-tetrahydrofuran-2-ylmethyl]-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.617745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60485315
• LogD (pH = 7.4): 0.6058667
• Log P: 0.6058796
• 摩尔折射率: 110.4775 cm^3
• 极化性: 33.96745 Å^3
• 极化表面积: 73.97 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: -0.41
• LOG S: -2.47
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4