3-(azepane-1-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 563071
• 分子式: C29H40N4O2
• 平均质量: 476.6535
• 单一同位素质量: 476.31512654
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCOCC1)c1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C29H40N4O2/c1-2-16-33-26-13-12-24(21-25(26)27(31-33)28(34)32-17-8-3-4-9-18-32)30-22-29(14-19-35-20-15-29)23-10-6-5-7-11-23/h2,5-7,10-11,24,30H,1,3-4,8-9,12-22H2
• InChIKey: UCRQIJXXGGEYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)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): 0.98233914
• LogD (pH = 7.4): 1.7031927
• Log P: 4.2000527
• 摩尔折射率: 152.7688 cm^3
• 极化性: 54.119152 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.75
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7