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

• ChemBase编号: 835368
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(OC)cccc1)C(=O)NCc1ccncc1
• Canonical SMILES: COc1ccccc1CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H27N5O2/c1-28-20-8-7-18(25-15-17-5-3-4-6-21(17)30-2)13-19(20)22(27-28)23(29)26-14-16-9-11-24-12-10-16/h3-6,9-12,18,25H,7-8,13-15H2,1-2H3,(H,26,29)
• InChIKey: FDVAEQDKXMDUKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0234463
• LogD (pH = 7.4): 0.6035543
• Log P: 2.090203
• 摩尔折射率: 127.7113 cm^3
• 极化性: 44.230362 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -4.99
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6