5-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 509803
• 分子式: C23H39N5O2
• 平均质量: 417.58806
• 单一同位素质量: 417.31037551
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N[C@H](C(=O)N)CC(C)C)C(=O)N(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C23H39N5O2/c1-15(2)12-19(22(24)29)25-17-10-11-20-18(13-17)21(23(30)27(3)4)26-28(20)14-16-8-6-5-7-9-16/h15-17,19,25H,5-14H2,1-4H3,(H2,24,29)/t17?,19-/m0/s1
• InChIKey: DPIWISFPHNFPKI-NNBQYGFHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[(1S)-1-(aminocarbonyl)-3-methylbutyl]amino}-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.62181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.02940741
• LogD (pH = 7.4): 1.6959794
• Log P: 2.848475
• 摩尔折射率: 130.8958 cm^3
• 极化性: 46.01352 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.25
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7