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

• ChemBase编号: 521785
• 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(CCCC)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCCC)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H36N4O/c1-4-6-14-24(3)18-11-12-20-19(17-18)21(23-26(20)13-5-2)22(27)25-15-9-7-8-10-16-25/h5,18H,2,4,6-17H2,1,3H3
• InChIKey: FPSHIHNQQGRZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-butyl-N-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-butyl-N-methyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-butyl-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): 0.60612625
• LogD (pH = 7.4): 1.9415959
• Log P: 3.9734082
• 摩尔折射率: 124.1505 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5