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

• ChemBase编号: 397813
• 分子式: C29H43N5O
• 平均质量: 477.68462
• 单一同位素质量: 477.34676102
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCCC1)c1ccccc1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C29H43N5O/c1-3-34-26-14-13-24(30-22-29(15-8-5-9-16-29)23-11-6-4-7-12-23)21-25(26)27(31-34)28(35)33-18-10-17-32(2)19-20-33/h4,6-7,11-12,24,30H,3,5,8-10,13-22H2,1-2H3
• InChIKey: RBDKWJYUCADKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-[(1-phenylcyclohexyl)methyl]-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: 1
• LogD (pH = 5.5): -1.2482735
• LogD (pH = 7.4): 1.1631962
• Log P: 4.130252
• 摩尔折射率: 154.9787 cm^3
• 极化性: 55.121452 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 3.62
• LOG S: -5.29
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5