1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 682550
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2cc(n(n2)C)C(=O)NCCCN2C(=O)CCC2)c(nn(c1C)C)C
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-17(13(2)22(3)20-12)14-11-15(23(4)21-14)18(26)19-8-6-10-24-9-5-7-16(24)25/h11H,5-10H2,1-4H3,(H,19,26)
• InChIKey: YJMCYCAIOJGEGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.652767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28123438
• LogD (pH = 7.4): -0.2802208
• Log P: -0.28020784
• 摩尔折射率: 122.2738 cm^3
• 极化性: 38.172176 Å^3
• 极化表面积: 85.05 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: -0.5
• LOG S: -2.7
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6