4-[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazine-1-carbaldehyde

• ChemBase编号: 776139
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCN(C=O)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCN(CC1)C=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H33N5O2/c1-2-9-27-20-8-7-18(25-14-12-24(17-28)13-15-25)16-19(20)21(23-27)22(29)26-10-5-3-4-6-11-26/h2,17-18H,1,3-16H2
• InChIKey: ZTQYPTDVSHNLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]piperazine-1-carbaldehyde
• 别名: 4-[1-allyl-3-(1-azepanylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52543664
• LogD (pH = 7.4): 1.608251
• Log P: 1.6748244
• 摩尔折射率: 126.1077 cm^3
• 极化性: 43.285564 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.06
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4