{1-[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-yl}methanol

• ChemBase编号: 318480
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCC(CC1)CO)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)CO)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H36N4O2/c1-2-11-27-21-8-7-19(25-14-9-18(17-28)10-15-25)16-20(21)22(24-27)23(29)26-12-5-3-4-6-13-26/h2,18-19,28H,1,3-17H2
• InChIKey: BARJFNRWISUFFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41655108
• LogD (pH = 7.4): 1.3405585
• Log P: 2.4281695
• 摩尔折射率: 128.8192 cm^3
• 极化性: 44.52901 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.51
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5