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

• ChemBase编号: 437684
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCc1nocc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1nocc1)CC1CCCCC1)C
• InChI: InChI=1S/C21H31N5O2/c1-25(2)21(27)20-18-12-16(22-13-17-10-11-28-24-17)8-9-19(18)26(23-20)14-15-6-4-3-5-7-15/h10-11,15-16,22H,3-9,12-14H2,1-2H3
• InChIKey: PYTDIMLGWOAXSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34128278
• LogD (pH = 7.4): 2.0352683
• Log P: 2.5250502
• 摩尔折射率: 120.3539 cm^3
• 极化性: 41.183224 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.45
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6