5-[(1-carbamoylcycloheptyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 726809
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c2c(n(n1)CC=C)CCC(NC1(C(=O)N)CCCCCC1)C2)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1(CCCCCC1)C(=O)N)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-2-11-23-15-8-7-13(12-14(15)16(22-23)17(24)25)21-19(18(20)26)9-5-3-4-6-10-19/h2,13,21H,1,3-12H2,(H2,20,26)(H,24,25)
• InChIKey: WVTFPFDASWAKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-carbamoylcycloheptyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[(1-carbamoylcycloheptyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-{[1-(aminocarbonyl)cycloheptyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.048606
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.0014191592
• LogD (pH = 7.4): -0.00387813
• Log P: 0.0021071492
• 摩尔折射率: 110.1854 cm^3
• 极化性: 38.003006 Å^3
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.29
• LOG S: -2.93
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 6