1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 529057
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC(N2CCCC2)CCC1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCCC(C1)N1CCCC1)C)C
• InChI: InChI=1S/C20H30N6O/c1-14-19(15(2)23(3)21-14)17-12-18(24(4)22-17)20(27)26-11-7-8-16(13-26)25-9-5-6-10-25/h12,16H,5-11,13H2,1-4H3
• InChIKey: JVAOZSCBLLIZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-3-(pyrrolidin-1-yl)piperidine
• 别名: 1,1',3',5'-tetramethyl-5-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8244476
• LogD (pH = 7.4): -0.17036709
• Log P: 1.3009732
• 摩尔折射率: 129.8908 cm^3
• 极化性: 41.43032 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.28
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3