1-({[1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 646168
• 分子式: C23H39N5O2
• 平均质量: 417.58806
• 单一同位素质量: 417.31037551
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C23H39N5O2/c1-3-28-20-9-8-18(24-17-23(30)10-5-4-6-11-23)16-19(20)21(25-28)22(29)27-13-7-12-26(2)14-15-27/h18,24,30H,3-17H2,1-2H3
• InChIKey: UIXQXBINUCKKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-[({1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}amino)methyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.421446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8019786
• LogD (pH = 7.4): -1.040772
• Log P: 1.537101
• 摩尔折射率: 131.9367 cm^3
• 极化性: 46.220417 Å^3
• 极化表面积: 73.63 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: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -3.53
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 4