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

• ChemBase编号: 689936
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CCCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H34N4O/c1-2-13-26-20-12-11-18(23-17-9-5-6-10-17)16-19(20)21(24-26)22(27)25-14-7-3-4-8-15-25/h2,17-18,23H,1,3-16H2
• InChIKey: PTHUOYOAKWYOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-cyclopentyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-cyclopentyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-cyclopentyl-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): 0.40182987
• LogD (pH = 7.4): 1.0992985
• Log P: 3.6211631
• 摩尔折射率: 121.3954 cm^3
• 极化性: 42.06672 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5