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

• ChemBase编号: 609483
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1n[nH]c(c1)C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1n[nH]c(c1)C)C(=O)O
• InChI: InChI=1S/C16H21N5O2/c1-3-6-21-14-5-4-11(8-13(14)15(20-21)16(22)23)17-9-12-7-10(2)18-19-12/h3,7,11,17H,1,4-6,8-9H2,2H3,(H,18,19)(H,22,23)
• InChIKey: RQXQBPVCKJXWDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0510824
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8317963
• LogD (pH = 7.4): -0.85855865
• Log P: -0.831723
• 摩尔折射率: 99.5511 cm^3
• 极化性: 32.794003 Å^3
• 极化表面积: 95.83 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: 0.97
• LOG S: -2.33
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6