1-ethyl-5-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 594485
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(nn(c1CCC(C2)N(Cc1cc(no1)c1ccncc1)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1onc(c1)c1ccncc1)C)C(=O)O
• InChI: InChI=1S/C20H23N5O3/c1-3-25-18-5-4-14(10-16(18)19(22-25)20(26)27)24(2)12-15-11-17(23-28-15)13-6-8-21-9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,26,27)
• InChIKey: XMJYYBXODIOTAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9002266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5722233
• LogD (pH = 7.4): -0.57955664
• Log P: -0.56856006
• 摩尔折射率: 116.0436 cm^3
• 极化性: 40.406487 Å^3
• 极化表面积: 97.28 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: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.71
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6