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

• ChemBase编号: 745080
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1onc(c1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1noc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H27N5O2/c1-15-11-18(29-25-15)13-23-17-9-10-20-19(12-17)21(24-27(20)3)22(28)26(2)14-16-7-5-4-6-8-16/h4-8,11,17,23H,9-10,12-14H2,1-3H3
• InChIKey: BYXUULCRWBZJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-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): -0.22251478
• LogD (pH = 7.4): 1.5001628
• Log P: 2.1051395
• 摩尔折射率: 124.2127 cm^3
• 极化性: 42.205208 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: 1.11
• LOG S: -4.55
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6