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

• ChemBase编号: 507380
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC1CCc2c(C1)cn[nH]2)C)C
• InChI: InChI=1S/C16H23N5O/c1-10(2)6-13-8-15(21(3)20-13)16(22)18-12-4-5-14-11(7-12)9-17-19-14/h8-10,12H,4-7H2,1-3H3,(H,17,19)(H,18,22)
• InChIKey: WQDAJIYQIKCQIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.294334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5843512
• LogD (pH = 7.4): 1.5845503
• Log P: 1.5845534
• 摩尔折射率: 97.8493 cm^3
• 极化性: 32.073006 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.59
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4