N,1-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 416983
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C16H24N6O/c1-4-9-22-11-17-18-14(22)10-20(2)16(23)15-12-7-5-6-8-13(12)21(3)19-15/h11H,4-10H2,1-3H3
• InChIKey: HYKRVFFGSBRMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,1-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1228999
• LogD (pH = 7.4): 1.1230192
• Log P: 1.1230208
• 摩尔折射率: 102.2548 cm^3
• 极化性: 32.909225 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.01
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5