1-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 699372
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCCNc1cccnc1
• InChI: InChI=1S/C16H21N5O/c1-21-14-7-3-2-6-13(14)15(20-21)16(22)19-10-9-18-12-5-4-8-17-11-12/h4-5,8,11,18H,2-3,6-7,9-10H2,1H3,(H,19,22)
• InChIKey: FVIQLCOUUHLGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(pyridin-3-ylamino)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-[2-(pyridin-3-ylamino)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.299067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85798496
• LogD (pH = 7.4): 1.1290654
• Log P: 1.134447
• 摩尔折射率: 98.2041 cm^3
• 极化性: 31.751272 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.45
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5