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

• ChemBase编号: 601424
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(cncc1)C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccncc1C)C)C(=O)O
• InChI: InChI=1S/C19H24N4O2/c1-4-9-23-17-6-5-15(10-16(17)18(21-23)19(24)25)22(3)12-14-7-8-20-11-13(14)2/h4,7-8,11,15H,1,5-6,9-10,12H2,2-3H3,(H,24,25)
• InChIKey: UFCCIPYFTYNWMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9508777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0066329627
• LogD (pH = 7.4): -0.0010067819
• Log P: 0.0018196717
• 摩尔折射率: 109.4152 cm^3
• 极化性: 36.905903 Å^3
• 极化表面积: 71.25 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: 2.04
• LOG S: -2.12
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6