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

• ChemBase编号: 366998
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N(Cc1nocc1)C)C(=O)N(C)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)Cc1ccon1
• InChI: InChI=1S/C22H33N5O2/c1-25(2)22(28)21-19-13-18(26(3)15-17-11-12-29-24-17)9-10-20(19)27(23-21)14-16-7-5-4-6-8-16/h11-12,16,18H,4-10,13-15H2,1-3H3
• InChIKey: RGEYPPGXLDHVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[methyl(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-[methyl(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[(3-isoxazolylmethyl)(methyl)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: 0
• LogD (pH = 5.5): 1.0972928
• LogD (pH = 7.4): 2.6485121
• Log P: 2.9080982
• 摩尔折射率: 125.6486 cm^3
• 极化性: 43.02051 Å^3
• 极化表面积: 67.4 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: 0
• Log P: 1.77
• LOG S: -3.79
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6