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

• ChemBase编号: 342283
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCN1CCOCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCN1CCOCC1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C23H33N5O2/c1-26(17-18-6-4-3-5-7-18)23(29)22-20-16-19(8-9-21(20)27(2)25-22)24-10-11-28-12-14-30-15-13-28/h3-7,19,24H,8-17H2,1-2H3
• InChIKey: VYXYPEMRRVOUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{[2-(morpholin-4-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{[2-(morpholin-4-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-{[2-(4-morpholinyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4135841
• LogD (pH = 7.4): -0.16624276
• Log P: 1.7648938
• 摩尔折射率: 130.7827 cm^3
• 极化性: 45.560635 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.54
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7