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

• ChemBase编号: 700097
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCC1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C22H32N4O2/c1-3-26-20-12-11-17(23-16-8-5-4-6-9-16)14-19(20)21(24-26)22(27)25(2)15-18-10-7-13-28-18/h7,10,13,16-17,23H,3-6,8-9,11-12,14-15H2,1-2H3
• InChIKey: PUUAJTJFOFWFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohexylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclohexylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclohexylamino)-1-ethyl-N-(2-furylmethyl)-N-methyl-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: 1
• LogD (pH = 5.5): -0.0420511
• LogD (pH = 7.4): 0.59471726
• Log P: 3.1810749
• 摩尔折射率: 121.8428 cm^3
• 极化性: 42.050873 Å^3
• 极化表面积: 63.3 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: 2.57
• LOG S: -4.65
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5