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

• ChemBase编号: 582163
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(n(nc1C)C)C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1c(C)nn(c1C)C)C)C(=O)O
• InChI: InChI=1S/C19H27N5O2/c1-6-9-24-17-8-7-14(10-15(17)18(21-24)19(25)26)22(4)11-16-12(2)20-23(5)13(16)3/h6,14H,1,7-11H2,2-5H3,(H,25,26)
• InChIKey: QBVIXFGVQRMMOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.079025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53461474
• LogD (pH = 7.4): -0.542806
• Log P: -0.533917
• 摩尔折射率: 125.1755 cm^3
• 极化性: 38.144783 Å^3
• 极化表面积: 76.18 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: 1
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6