N-[3-(azepan-1-yl)propyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 355444
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(CCCN1CCCCCC1)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N(CCCN1CCCCCC1)C)C
• InChI: InChI=1S/C19H34N4O/c1-16(2)14-17-15-18(22(4)20-17)19(24)21(3)10-9-13-23-11-7-5-6-8-12-23/h15-16H,5-14H2,1-4H3
• InChIKey: SFLRMAHYZKCPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(azepan-1-yl)propyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(azepan-1-yl)propyl]-N,2-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[3-(1-azepanyl)propyl]-3-isobutyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8564782
• LogD (pH = 7.4): 0.33197564
• Log P: 2.5561323
• 摩尔折射率: 111.7062 cm^3
• 极化性: 38.23537 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7