N,1-dimethyl-3-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 437851
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C)C)C
• InChI: InChI=1S/C18H27N5O/c1-12(2)9-13-10-17(23(4)21-13)18(24)22(3)11-16-14-7-5-6-8-15(14)19-20-16/h10,12H,5-9,11H2,1-4H3,(H,19,20)
• InChIKey: IPKYTXDVYZQPHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5088737
• LogD (pH = 7.4): 2.5090675
• Log P: 2.5090702
• 摩尔折射率: 107.3702 cm^3
• 极化性: 35.593967 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.62
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5