1-ethyl-5-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 622320
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c12c(nn(c1CCC(C2)N1CC=C(CC1)c1ccccc1)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(=CC1)c1ccccc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C27H31N5O/c1-2-32-25-9-8-23(31-16-12-22(13-17-31)21-6-4-3-5-7-21)18-24(25)26(30-32)27(33)29-19-20-10-14-28-15-11-20/h3-7,10-12,14-15,23H,2,8-9,13,16-19H2,1H3,(H,29,33)
• InChIKey: RQNVVKYTNZNRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-5-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5942197
• LogD (pH = 7.4): 2.4739273
• Log P: 3.4235077
• 摩尔折射率: 144.1604 cm^3
• 极化性: 50.033207 Å^3
• 极化表面积: 63.05 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: 3.68
• LOG S: -6.69
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5