N-[2-(adamantan-1-yl)ethyl]-1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 338546
• 分子式: C29H47N5O
• 平均质量: 481.71638
• 单一同位素质量: 481.37806115
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CCC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CCC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C29H47N5O/c1-4-34-26-7-6-24(17-25(26)27(30-34)28(35)33-10-5-9-31(2)12-13-33)32(3)11-8-29-18-21-14-22(19-29)16-23(15-21)20-29/h21-24H,4-20H2,1-3H3
• InChIKey: BIWIMDBFJBWUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)ethyl]-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-[2-(adamantan-1-yl)ethyl]-1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(1-adamantyl)ethyl]-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): -1.9447688
• LogD (pH = 7.4): 1.0355321
• Log P: 3.6017625
• 摩尔折射率: 154.9748 cm^3
• 极化性: 55.190983 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.33
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5