N-(adamantan-1-ylmethyl)-1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 387026
• 分子式: C28H45N5O
• 平均质量: 467.6898
• 单一同位素质量: 467.36241109
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C28H45N5O/c1-4-33-25-7-6-23(31(3)19-28-16-20-12-21(17-28)14-22(13-20)18-28)15-24(25)26(29-33)27(34)32-9-5-8-30(2)10-11-32/h20-23H,4-19H2,1-3H3
• InChIKey: MTIUNEXXCCAHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(adamantan-1-ylmethyl)-1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-adamantylmethyl)-1-ethyl-N-methyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2627406
• LogD (pH = 7.4): 0.611552
• Log P: 3.3131013
• 摩尔折射率: 150.2198 cm^3
• 极化性: 53.34841 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.64
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4