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

• ChemBase编号: 699336
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-3-12-27-21-11-9-18(24-16-19-10-8-17(2)29-19)15-20(21)22(25-27)23(28)26-13-6-4-5-7-14-26/h3,8,10,18,24H,1,4-7,9,11-16H2,2H3
• InChIKey: YFYGTQYDALANOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(5-methylfuran-2-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-[(5-methylfuran-2-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6101445
• LogD (pH = 7.4): 2.3322246
• Log P: 3.2507422
• 摩尔折射率: 127.1354 cm^3
• 极化性: 43.651722 Å^3
• 极化表面积: 63.3 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: 2.87
• LOG S: -5.24
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6