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

• ChemBase编号: 483668
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CC=C(CC1)c1ccccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(=CC1)c1ccccc1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C27H32N4O2/c1-3-31-25-12-11-22(30-15-13-21(14-16-30)20-8-5-4-6-9-20)18-24(25)26(28-31)27(32)29(2)19-23-10-7-17-33-23/h4-10,13,17,22H,3,11-12,14-16,18-19H2,1-2H3
• InChIKey: RPZNBAQNPNXOCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2059978
• LogD (pH = 7.4): 2.9776733
• Log P: 3.9251027
• 摩尔折射率: 143.6049 cm^3
• 极化性: 49.631153 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 3.67
• LOG S: -5.69
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5