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

• ChemBase编号: 844504
• 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)NCc1onc(c1)C)C(=O)N(C)C
• Canonical SMILES: Cc1noc(c1)CNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C22H33N5O2/c1-15-11-18(29-25-15)13-23-17-9-10-20-19(12-17)21(22(28)26(2)3)24-27(20)14-16-7-5-4-6-8-16/h11,16-17,23H,4-10,12-14H2,1-3H3
• InChIKey: WAFSGGALQSKEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[(3-methyl-5-isoxazolyl)methyl]amino}-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): 0.1687173
• LogD (pH = 7.4): 1.8911921
• Log P: 2.4949496
• 摩尔折射率: 125.3451 cm^3
• 极化性: 42.942055 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: 1.57
• LOG S: -5.11
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6