1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 752605
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCN(C(=O)c3cocc3)CCC1)CCCC2
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccoc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H26N4O3/c25-19(7-6-18-16-4-1-2-5-17(16)21-22-18)23-9-3-10-24(12-11-23)20(26)15-8-13-27-14-15/h8,13-14H,1-7,9-12H2,(H,21,22)
• InChIKey: OZWRNCKZSNYNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[4-(3-furoyl)-1,4-diazepan-1-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2186193
• LogD (pH = 7.4): 1.2188113
• Log P: 1.2188138
• 摩尔折射率: 102.7301 cm^3
• 极化性: 38.168427 Å^3
• 极化表面积: 82.44 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.55
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4