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

• ChemBase编号: 762678
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccc(F)cc1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)F)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H26FN5O/c1-2-29-21-8-7-19(26-14-16-3-5-18(24)6-4-16)13-20(21)22(28-29)23(30)27-15-17-9-11-25-12-10-17/h3-6,9-12,19,26H,2,7-8,13-15H2,1H3,(H,27,30)
• InChIKey: RFYDVTVHLWRZGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48918632
• LogD (pH = 7.4): 0.8980045
• Log P: 2.7473843
• 摩尔折射率: 126.2131 cm^3
• 极化性: 43.214188 Å^3
• 极化表面积: 71.84 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: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -5.58
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6