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

• ChemBase编号: 399005
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC(C)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC(C)C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H36N4O/c1-5-12-26-20-11-10-18(24(4)16-17(2)3)15-19(20)21(23-26)22(27)25-13-8-6-7-9-14-25/h5,17-18H,1,6-16H2,2-4H3
• InChIKey: IRAVFMKPOYGCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-methyl-N-(2-methylpropyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-methyl-N-(2-methylpropyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-isobutyl-N-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: 0
• LogD (pH = 5.5): 0.47229022
• LogD (pH = 7.4): 1.6218086
• Log P: 3.8938122
• 摩尔折射率: 124.0211 cm^3
• 极化性: 42.797127 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5