1-(cyclohexylmethyl)-5-[(furan-2-ylmethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 650025
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCc1occc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCc1ccco1)CC1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-22-21(26)20-18-12-16(23-13-17-8-5-11-27-17)9-10-19(18)25(24-20)14-15-6-3-2-4-7-15/h5,8,11,15-16,23H,2-4,6-7,9-10,12-14H2,1H3,(H,22,26)
• InChIKey: OCIIPCWMYFCYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[(furan-2-ylmethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[(furan-2-ylmethyl)amino]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[(2-furylmethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31285834
• LogD (pH = 7.4): 2.040469
• Log P: 2.9156036
• 摩尔折射率: 116.9283 cm^3
• 极化性: 40.21186 Å^3
• 极化表面积: 72.09 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: 2
• Log P: 3.4
• LOG S: -4.69
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 6