1-ethyl-5-[(2-methoxyethyl)(methyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 855155
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12c(nn(c1CCC(C2)N(CCOC)C)CC)C(=O)NCc1ccncc1
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2CC)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C20H29N5O2/c1-4-25-18-6-5-16(24(2)11-12-27-3)13-17(18)19(23-25)20(26)22-14-15-7-9-21-10-8-15/h7-10,16H,4-6,11-14H2,1-3H3,(H,22,26)
• InChIKey: SWKKNJZUFYCBMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[(2-methoxyethyl)(methyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-5-[(2-methoxyethyl)(methyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-5-[(2-methoxyethyl)(methyl)amino]-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8342397
• LogD (pH = 7.4): 0.008902332
• Log P: 1.2162815
• 摩尔折射率: 117.7223 cm^3
• 极化性: 40.18652 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.62
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6