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

• ChemBase编号: 418942
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c12c(nn(c1CCC(C2)N(CC1(COC1)C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC1(C)COC1)C)C(=O)O
• InChI: InChI=1S/C17H25N3O3/c1-4-7-20-14-6-5-12(8-13(14)15(18-20)16(21)22)19(3)9-17(2)10-23-11-17/h4,12H,1,5-11H2,2-3H3,(H,21,22)
• InChIKey: QHPLPPFGFRANET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.989919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79528534
• LogD (pH = 7.4): -0.7966365
• Log P: -0.7945927
• 摩尔折射率: 100.0999 cm^3
• 极化性: 33.79714 Å^3
• 极化表面积: 67.59 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: 1.24
• LOG S: -2.59
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6