5-[(adamantan-1-ylmethyl)(methyl)amino]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 757585
• 分子式: C27H43N5O2
• 平均质量: 469.66262
• 单一同位素质量: 469.34167564
• SMILES: c12c(nn(c1CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C27H43N5O2/c1-30(18-27-15-19-11-20(16-27)13-21(12-19)17-27)22-3-4-24-23(14-22)25(29-31(24)2)26(33)28-5-6-32-7-9-34-10-8-32/h19-22H,3-18H2,1-2H3,(H,28,33)
• InChIKey: NEUWYBVBACOLFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2934346
• LogD (pH = 7.4): 0.37055108
• Log P: 2.625682
• 摩尔折射率: 146.7526 cm^3
• 极化性: 52.20082 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: 3.77
• LOG S: -3.93
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7