1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 793239
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(CC1)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H37N5O/c1-4-27-20-7-6-18(25-12-8-17(2)9-13-25)16-19(20)21(23-27)22(28)26-11-5-10-24(3)14-15-26/h17-18H,4-16H2,1-3H3
• InChIKey: FQSCOUVNIMROJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-(4-methyl-1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2547364
• LogD (pH = 7.4): 0.100639075
• Log P: 2.024597
• 摩尔折射率: 126.7259 cm^3
• 极化性: 43.75472 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.77
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2